CID 3012687

3-[4-[[(2r)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]propanoic acid

Structural Information

Molecular Formula
C30H32N4O5
SMILES
C[C@H](C(=O)NC1=CC=C(C=C1)CCC(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C30H32N4O5/c1-19(29(37)32-23-11-7-20(8-12-23)9-14-27(35)36)31-30(38)21-10-13-26-25(17-21)33-28(22-15-16-39-18-22)34(26)24-5-3-2-4-6-24/h7-8,10-13,15-19,24H,2-6,9,14H2,1H3,(H,31,38)(H,32,37)(H,35,36)/t19-/m1/s1
InChIKey
CGEVEDUTAFGUHH-LJQANCHMSA-N
Compound name
3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.23724 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.24452 223.3
[M+Na]+ 551.22646 223.7
[M-H]- 527.22996 233.5
[M+NH4]+ 546.27106 226.4
[M+K]+ 567.20040 220.7
[M+H-H2O]+ 511.23450 212.8
[M+HCOO]- 573.23544 237.4
[M+CH3COO]- 587.25109 248.7
[M+Na-2H]- 549.21191 218.5
[M]+ 528.23669 222.7
[M]- 528.23779 222.7
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.