CID 16134011

Amino-dichloro-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-heptahydroxy-hexaoxo-[?]carboxylic acid

Structural Information

Molecular Formula
C70H60Cl3N9O18
SMILES
C1CN(CCN1CC2=CC=C(C=C2)Cl)CC3=C(C=C4[C@H](NC(=O)[C@@H]5[C@@H](C6=CC(=C(C=C6)OC7=CC8=CC(=C7O)OC9=C(C=C(C[C@@H]1C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N1)N)O)O)C(=O)N[C@H]8C(=O)N[C@H](C1=CC(=C(C=C1)O)C4=C3O)C(=O)N5)C=C9)Cl)Cl)O)C(=O)O)O
InChI
InChI=1S/C70H60Cl3N9O18/c71-37-7-1-30(2-8-37)28-81-13-15-82(16-14-81)29-42-48(86)27-41-54(62(42)88)40-21-33(5-9-46(40)84)56-66(92)80-60(69(95)79-59(41)70(96)97)61(87)34-6-12-50(44(73)22-34)100-53-25-36-24-52(63(53)89)99-49-11-3-31(17-43(49)72)18-45-64(90)76-57(67(93)78-58(36)68(94)77-56)35-19-38(83)26-39(20-35)98-51-23-32(4-10-47(51)85)55(74)65(91)75-45/h1-12,17,19-27,45,55-61,83-89H,13-16,18,28-29,74H2,(H,75,91)(H,76,90)(H,77,94)(H,78,93)(H,79,95)(H,80,92)(H,96,97)/t45-,55-,56-,57+,58-,59+,60+,61-/m1/s1
InChIKey
ZDMQBPPRAKDQDF-UIGQSFKNSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1419.3121 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1420.3194 287.6
[M+Na]+ 1442.3013 301.6
[M-H]- 1418.3048 286.2
[M+NH4]+ 1437.3459 291.0
[M+K]+ 1458.2753 283.1
[M+H-H2O]+ 1402.3094 280.0
[M+HCOO]- 1464.3103 291.6
[M+CH3COO]- 1478.3260 292.7
[M+Na-2H]- 1440.2868 291.3
[M]+ 1419.3116 301.8
[M]- 1419.3126 301.8
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.