CID 16134014

Dichloro-heptahydroxy-[(4-phenylphenyl)methylamino]-[4-[(4-phenylphenyl)methyl]piperazine-1-carbonyl]-[[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methyl][?]hexone

Structural Information

Molecular Formula
C106H93Cl2N11O17
SMILES
C1CN(CCN1CC2=CC=C(C=C2)C3=CC=CC=C3)CC4=C(C=C5[C@H](NC(=O)[C@@H]6[C@@H](C7=CC(=C(C=C7)OC8=CC9=CC(=C8O)OC1=C(C=C(C[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC3=C(C=CC(=C3)[C@H](C(=O)N2)NCC2=CC=C(C=C2)C2=CC=CC=C2)O)O)C(=O)N[C@H]9C(=O)N[C@H](C2=CC(=C(C=C2)O)C5=C4O)C(=O)N6)C=C1)Cl)Cl)O)C(=O)N1CCN(CC1)CC1=CC=C(C=C1)C1=CC=CC=C1)O
InChI
InChI=1S/C106H93Cl2N11O17/c107-79-44-62-22-34-85(79)135-88-51-73-52-89(99(88)126)136-86-35-31-71(49-80(86)108)97(124)96-105(132)114-95(106(133)119-42-40-117(41-43-119)57-61-20-27-68(28-21-61)65-14-8-3-9-15-65)77-54-84(123)78(58-118-38-36-116(37-39-118)56-60-18-25-67(26-19-60)64-12-6-2-7-13-64)98(125)90(77)76-48-69(29-32-82(76)121)92(102(129)115-96)112-104(131)94(73)113-103(130)93-72-46-74(120)53-75(47-72)134-87-50-70(30-33-83(87)122)91(101(128)110-81(45-62)100(127)111-93)109-55-59-16-23-66(24-17-59)63-10-4-1-5-11-63/h1-35,44,46-54,81,91-97,109,120-126H,36-43,45,55-58H2,(H,110,128)(H,111,127)(H,112,131)(H,113,130)(H,114,132)(H,115,129)/t81-,91-,92-,93+,94-,95+,96+,97-/m1/s1
InChIKey
IKXFZMYUKQMEHB-BCVORPDDSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(4-phenylphenyl)methylamino]-52-[4-[(4-phenylphenyl)methyl]piperazine-1-carbonyl]-48-[[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methyl]-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-21,35,38,54,56,59-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1861.6128 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1862.6201 280.8
[M+Na]+ 1884.6020 293.4
[M-H]- 1860.6055 281.1
[M+NH4]+ 1879.6466 284.6
[M+K]+ 1900.5760 278.7
[M+H-H2O]+ 1844.6101 274.3
[M+HCOO]- 1906.6110 285.3
[M+CH3COO]- 1920.6267 286.3
[M+Na-2H]- 1882.5875 287.6
[M]+ 1861.6123 297.2
[M]- 1861.6133 297.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.