CID 6479982

(2e)-3-[4-({[1-({[1-[(1r,4s)-bicyclo[2.2.1]hept-2-yl]-2-(1-methyl-1h-pyrrol-2-yl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]acrylic acid

Structural Information

Molecular Formula
C35H37N5O4
SMILES
CN1C=CC=C1C2=NC3=C(N2C4C[C@H]5CC[C@@H]4C5)C=CC(=C3)C(=O)NC6(CCCC6)C(=O)NC7=CC=C(C=C7)/C=C/C(=O)O
InChI
InChI=1S/C35H37N5O4/c1-39-18-4-5-29(39)32-37-27-21-25(11-14-28(27)40(32)30-20-23-6-10-24(30)19-23)33(43)38-35(16-2-3-17-35)34(44)36-26-12-7-22(8-13-26)9-15-31(41)42/h4-5,7-9,11-15,18,21,23-24,30H,2-3,6,10,16-17,19-20H2,1H3,(H,36,44)(H,38,43)(H,41,42)/b15-9+/t23-,24+,30?/m0/s1
InChIKey
KYKGZWVWQZPVKG-LLTXSWMLSA-N
Compound name
(E)-3-[4-[[1-[[1-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.28455 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.29183 228.5
[M+Na]+ 614.27377 229.5
[M-H]- 590.27727 242.2
[M+NH4]+ 609.31837 238.4
[M+K]+ 630.24771 225.5
[M+H-H2O]+ 574.28181 222.0
[M+HCOO]- 636.28275 242.6
[M+CH3COO]- 650.29840 234.0
[M+Na-2H]- 612.25922 217.9
[M]+ 591.28400 228.4
[M]- 591.28510 228.4
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.