CID 6479989

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

Structural Information

Molecular Formula
C37H36N4O6
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=C6C(=CC=C5)OCO6)C7C[C@H]8CC[C@@H]7C8
InChI
InChI=1S/C37H36N4O6/c42-32(43)15-9-22-7-12-26(13-8-22)38-36(45)37(16-1-2-17-37)40-35(44)25-11-14-29-28(20-25)39-34(27-4-3-5-31-33(27)47-21-46-31)41(29)30-19-23-6-10-24(30)18-23/h3-5,7-9,11-15,20,23-24,30H,1-2,6,10,16-19,21H2,(H,38,45)(H,40,44)(H,42,43)/b15-9+/t23-,24+,30?/m0/s1
InChIKey
JKIPMLPCKQDXAE-LLTXSWMLSA-N
Compound name
(E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]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

632.2635 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.27078 227.7
[M+Na]+ 655.25272 228.1
[M-H]- 631.25622 243.7
[M+NH4]+ 650.29732 235.2
[M+K]+ 671.22666 227.0
[M+H-H2O]+ 615.26076 224.1
[M+HCOO]- 677.26170 238.9
[M+CH3COO]- 691.27735 233.2
[M+Na-2H]- 653.23817 218.3
[M]+ 632.26295 229.0
[M]- 632.26405 229.0
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.