CID 16133730

3-[[amino-dichloro-heptahydroxy-hexaoxo-[[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methyl][?]carbonyl]amino]propyl-trimethyl-ammonium

Structural Information

Molecular Formula
C82H80Cl2N11O17
SMILES
C[N+](C)(C)CCCNC(=O)[C@@H]1C2=CC(=C(C(=C2C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N9)N)O)O)C(=O)N[C@H]7C(=O)N4)C=C8)Cl)Cl)O)C(=O)N1)O)O)CN1CCN(CC1)CC1=CC=C(C=C1)C1=CC=CC=C1)O
InChI
InChI=1S/C82H79Cl2N11O17/c1-95(2,3)27-7-22-86-78(105)71-53-38-60(99)54(40-94-25-23-93(24-26-94)39-41-10-13-44(14-11-41)43-8-5-4-6-9-43)74(101)66(53)52-32-46(16-18-58(52)97)68-79(106)92-72(82(109)91-71)73(100)47-17-21-62(56(84)33-47)112-65-36-49-35-64(75(65)102)111-61-20-12-42(28-55(61)83)29-57-76(103)88-69(80(107)90-70(49)81(108)89-68)48-30-50(96)37-51(31-48)110-63-34-45(15-19-59(63)98)67(85)77(104)87-57/h4-6,8-21,28,30-38,57,67-73,100H,7,22-27,29,39-40,85H2,1-3H3,(H12-,86,87,88,89,90,91,92,96,97,98,99,101,102,103,104,105,106,107,108,109)/p+1/t57-,67-,68-,69+,70-,71+,72+,73-/m1/s1
InChIKey
VDEQVBMFVZPXPU-YHWGMDSHSA-O
Compound name
3-[[(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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-52-carbonyl]amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1560.5111 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1561.5184 295.5
[M+Na]+ 1583.5003 310.3
[M-H]- 1559.5038 294.5
[M+NH4]+ 1578.5449 299.6
[M+K]+ 1599.4743 291.9
[M+H-H2O]+ 1543.5084 287.5
[M+HCOO]- 1605.5093 299.9
[M+CH3COO]- 1619.5250 300.8
[M+Na-2H]- 1581.4858 302.0
[M]+ 1560.5106 315.1
[M]- 1560.5116 315.1
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.