CID 6480005

(e)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-[(2s,6s)-2,6-dimethylcyclohexyl]benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C38H40N4O6
SMILES
C[C@H]1CCC[C@@H](C1N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=C7C(=CC=C6)OCO7)C
InChI
InChI=1S/C38H40N4O6/c1-23-7-5-8-24(2)33(23)42-30-17-14-26(21-29(30)40-35(42)28-9-6-10-31-34(28)48-22-47-31)36(45)41-38(19-3-4-20-38)37(46)39-27-15-11-25(12-16-27)13-18-32(43)44/h6,9-18,21,23-24,33H,3-5,7-8,19-20,22H2,1-2H3,(H,39,46)(H,41,45)(H,43,44)/b18-13+/t23-,24-/m0/s1
InChIKey
KGDMLCHBMVYSHR-KUTJWLRTSA-N
Compound name
(E)-3-[4-[[1-[[2-(1,3-benzodioxol-4-yl)-1-[(2S,6S)-2,6-dimethylcyclohexyl]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

648.2948 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.30208 246.6
[M+Na]+ 671.28402 246.8
[M-H]- 647.28752 261.1
[M+NH4]+ 666.32862 248.2
[M+K]+ 687.25796 244.3
[M+H-H2O]+ 631.29206 237.8
[M+HCOO]- 693.29300 255.6
[M+CH3COO]- 707.30865 250.2
[M+Na-2H]- 669.26947 237.8
[M]+ 648.29425 245.2
[M]- 648.29535 245.2
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.