CID 6479939

(2e)-3-(4-{[(3s)-2-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)-3-methylpentanoyl]amino}phenyl)acrylic acid

Structural Information

Molecular Formula
C33H36N4O5
SMILES
CC[C@H](C)C(C(=O)NC1=CC=C(C=C1)/C=C/C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C33H36N4O5/c1-3-21(2)30(33(41)34-25-13-9-22(10-14-25)11-16-29(38)39)36-32(40)23-12-15-28-27(19-23)35-31(24-17-18-42-20-24)37(28)26-7-5-4-6-8-26/h9-21,26,30H,3-8H2,1-2H3,(H,34,41)(H,36,40)(H,38,39)/b16-11+/t21-,30?/m0/s1
InChIKey
SHLFTYAPKXLPBB-XYDVQAIMSA-N
Compound name
(E)-3-[4-[[(3S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methylpentanoyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.26855 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.275826 235.5
[M+Na]+ 591.257768 234.6
[M-H]- 567.261274 245.3
[M+NH4]+ 586.302373 236.9
[M+K]+ 607.231708 231.2
[M+H-H2O]+ 551.265810 225.0
[M+HCOO]- 613.266751 247.8
[M+CH3COO]- 627.282401 256.8
[M+Na-2H]- 589.243216 228.3
[M]+ 568.26800142 234.5
[M]- 568.26909858 234.5
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.