CID 6480018

(2e)-3-(4-{[(4-{[(2-{4-[2-({2-[(4-benzoylbenzoyl)amino]ethyl}amino)-2-oxoethoxy]phenyl}-1-cyclohexyl-1h-benzimidazol-5-yl)carbonyl]amino}piperidin-4-yl)carbonyl]amino}phenyl)acrylic acid

Structural Information

Molecular Formula
C53H53N7O8
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCNCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=CC=C(C=C6)OCC(=O)NCCNC(=O)C7=CC=C(C=C7)C(=O)C8=CC=CC=C8
InChI
InChI=1S/C53H53N7O8/c61-46(55-31-32-56-50(65)39-16-14-37(15-17-39)48(64)36-7-3-1-4-8-36)34-68-43-23-18-38(19-24-43)49-58-44-33-40(20-25-45(44)60(49)42-9-5-2-6-10-42)51(66)59-53(27-29-54-30-28-53)52(67)57-41-21-11-35(12-22-41)13-26-47(62)63/h1,3-4,7-8,11-26,33,42,54H,2,5-6,9-10,27-32,34H2,(H,55,61)(H,56,65)(H,57,67)(H,59,66)(H,62,63)/b26-13+
InChIKey
ZLOODMZDHIMHIP-LGJNPRDNSA-N
Compound name
(E)-3-[4-[[4-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

915.39557 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.40285 270.4
[M+Na]+ 938.38479 277.8
[M-H]- 914.38829 271.4
[M+NH4]+ 933.42939 274.2
[M+K]+ 954.35873 268.0
[M+H-H2O]+ 898.39283 245.6
[M+HCOO]- 960.39377 274.9
[M+CH3COO]- 974.40942 277.6
[M+Na-2H]- 936.37024 291.3
[M]+ 915.39502 309.1
[M]- 915.39612 309.1
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.