CID 16134022

Amino-dichloro-n-[[4-(dibutylamino)phenyl]methyl]-heptahydroxy-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C73H69Cl2N9O17
SMILES
CCCCN(CCCC)C1=CC=C(C=C1)CNC(=O)[C@@H]2C3=C(C(=CC(=C3)O)O)C4=C(C=CC(=C4)[C@@H]5C(=O)N[C@@H]([C@@H](C6=CC(=C(C=C6)OC7=CC8=CC(=C7O)OC9=C(C=C(C[C@@H]1C(=O)N[C@@H](C3=CC(=CC(=C3)OC3=C(C=CC(=C3)[C@H](C(=O)N1)N)O)O)C(=O)N[C@H]8C(=O)N5)C=C9)Cl)Cl)O)C(=O)N2)O
InChI
InChI=1S/C73H69Cl2N9O17/c1-3-5-19-84(20-6-4-2)41-13-7-34(8-14-41)33-77-69(94)63-46-31-43(86)32-52(89)58(46)45-25-37(11-15-50(45)87)60-70(95)83-64(73(98)82-63)65(90)38-12-18-54(48(75)26-38)101-57-29-40-28-56(66(57)91)100-53-17-9-35(21-47(53)74)22-49-67(92)79-61(71(96)81-62(40)72(97)80-60)39-23-42(85)30-44(24-39)99-55-27-36(10-16-51(55)88)59(76)68(93)78-49/h7-18,21,23-32,49,59-65,85-91H,3-6,19-20,22,33,76H2,1-2H3,(H,77,94)(H,78,93)(H,79,92)(H,80,97)(H,81,96)(H,82,98)(H,83,95)/t49-,59-,60-,61+,62-,63+,64+,65-/m1/s1
InChIKey
XWIKTFKYWQCRBN-TZOUMCJZSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-N-[[4-(dibutylamino)phenyl]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(51),47,49,62,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1413.4188 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1414.4261 296.3
[M+Na]+ 1436.4080 310.6
[M-H]- 1412.4115 295.7
[M+NH4]+ 1431.4526 300.1
[M+K]+ 1452.3820 292.0
[M+H-H2O]+ 1396.4161 287.6
[M+HCOO]- 1458.4170 300.4
[M+CH3COO]- 1472.4327 301.4
[M+Na-2H]- 1434.3935 302.2
[M]+ 1413.4183 312.3
[M]- 1413.4193 312.3
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.