CID 16133745

Amino-dichloro-n-cyclohexyl-n-(cyclohexylcarbamoyl)-heptahydroxy-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C71H67Cl2N9O18
SMILES
C1CCC(CC1)NC(=O)N(C2CCCCC2)C(=O)[C@@H]3C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@@H]6C(=O)N[C@@H]([C@@H](C7=CC(=C(C=C7)OC8=CC9=CC(=C8O)OC1=C(C=C(C[C@@H]2C(=O)N[C@@H](C4=CC(=CC(=C4)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@H]9C(=O)N6)C=C1)Cl)Cl)O)C(=O)N3)O
InChI
InChI=1S/C71H67Cl2N9O18/c72-44-19-31-11-17-50(44)99-53-26-36-27-54(63(53)89)100-51-18-14-34(24-45(51)73)62(88)61-69(95)80-60(70(96)82(38-9-5-2-6-10-38)71(97)75-37-7-3-1-4-8-37)43-29-40(84)30-49(87)55(43)42-23-33(13-15-47(42)85)57(66(92)81-61)78-68(94)59(36)79-67(93)58-35-21-39(83)28-41(22-35)98-52-25-32(12-16-48(52)86)56(74)65(91)76-46(20-31)64(90)77-58/h11-19,21-30,37-38,46,56-62,83-89H,1-10,20,74H2,(H,75,97)(H,76,91)(H,77,90)(H,78,94)(H,79,93)(H,80,95)(H,81,92)/t46-,56-,57-,58+,59-,60+,61+,62-/m1/s1
InChIKey
YCIUHOGGNKCNJL-LQPFSZHUSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-N-cyclohexyl-N-(cyclohexylcarbamoyl)-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

1403.3981 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1404.4054 297.7
[M+Na]+ 1426.3873 311.0
[M-H]- 1402.3908 296.8
[M+NH4]+ 1421.4319 301.1
[M+K]+ 1442.3613 293.7
[M+H-H2O]+ 1386.3954 288.5
[M+HCOO]- 1448.3963 301.4
[M+CH3COO]- 1462.4120 302.3
[M+Na-2H]- 1424.3728 303.5
[M]+ 1403.3976 312.1
[M]- 1403.3986 312.1
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.