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]+ 569.27583 235.5
[M+Na]+ 591.25777 234.6
[M-H]- 567.26127 245.3
[M+NH4]+ 586.30237 236.9
[M+K]+ 607.23171 231.2
[M+H-H2O]+ 551.26581 225.0
[M+HCOO]- 613.26675 247.8
[M+CH3COO]- 627.28240 256.8
[M+Na-2H]- 589.24322 228.3
[M]+ 568.26800 234.5
[M]- 568.26910 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.