CID 6479985

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

Structural Information

Molecular Formula
C34H34N4O4S
SMILES
C1CCC(C1)(C(=O)NC2=CC=C(C=C2)/C=C/C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=CC=CS5)C6C[C@H]7CC[C@@H]6C7
InChI
InChI=1S/C34H34N4O4S/c39-30(40)14-8-21-6-11-25(12-7-21)35-33(42)34(15-1-2-16-34)37-32(41)24-10-13-27-26(20-24)36-31(29-4-3-17-43-29)38(27)28-19-22-5-9-23(28)18-22/h3-4,6-8,10-14,17,20,22-23,28H,1-2,5,9,15-16,18-19H2,(H,35,42)(H,37,41)(H,39,40)/b14-8+/t22-,23+,28?/m0/s1
InChIKey
AAFMLFXUHFGLQQ-FOJANYLDSA-N
Compound name
(E)-3-[4-[[1-[[1-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-thiophen-2-ylbenzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.2301 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.23738 231.5
[M+Na]+ 617.21932 234.0
[M-H]- 593.22282 246.2
[M+NH4]+ 612.26392 243.8
[M+K]+ 633.19326 230.7
[M+H-H2O]+ 577.22736 228.1
[M+HCOO]- 639.22830 243.7
[M+CH3COO]- 653.24395 237.8
[M+Na-2H]- 615.20477 222.3
[M]+ 594.22955 234.2
[M]- 594.23065 234.2
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.