CID 6479987

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

Structural Information

Molecular Formula
C34H34N4O5
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=COC=C5)C6C[C@H]7CC[C@@H]6C7
InChI
InChI=1S/C34H34N4O5/c39-30(40)12-6-21-4-9-26(10-5-21)35-33(42)34(14-1-2-15-34)37-32(41)24-8-11-28-27(19-24)36-31(25-13-16-43-20-25)38(28)29-18-22-3-7-23(29)17-22/h4-6,8-13,16,19-20,22-23,29H,1-3,7,14-15,17-18H2,(H,35,42)(H,37,41)(H,39,40)/b12-6+/t22-,23+,29?/m0/s1
InChIKey
QBRUAJLACQEAQU-KVCQQHDRSA-N
Compound name
(E)-3-[4-[[1-[[1-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(furan-3-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

578.2529 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.26018 223.5
[M+Na]+ 601.24212 224.4
[M-H]- 577.24562 238.6
[M+NH4]+ 596.28672 233.7
[M+K]+ 617.21606 222.0
[M+H-H2O]+ 561.25016 218.7
[M+HCOO]- 623.25110 238.4
[M+CH3COO]- 637.26675 229.8
[M+Na-2H]- 599.22757 214.5
[M]+ 578.25235 224.2
[M]- 578.25345 224.2
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.