CID 3012692

({4-[(n-{[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}-d-alanyl)amino]phenyl}thio)acetic acid

Structural Information

Molecular Formula
C29H30N4O5S
SMILES
C[C@H](C(=O)NC1=CC=C(C=C1)SCC(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C29H30N4O5S/c1-18(28(36)31-21-8-10-23(11-9-21)39-17-26(34)35)30-29(37)19-7-12-25-24(15-19)32-27(20-13-14-38-16-20)33(25)22-5-3-2-4-6-22/h7-16,18,22H,2-6,17H2,1H3,(H,30,37)(H,31,36)(H,34,35)/t18-/m1/s1
InChIKey
RZCSHQQNAJRONA-GOSISDBHSA-N
Compound name
2-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.19366 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.20094 225.9
[M+Na]+ 569.18288 227.5
[M-H]- 545.18638 236.2
[M+NH4]+ 564.22748 229.4
[M+K]+ 585.15682 224.3
[M+H-H2O]+ 529.19092 217.2
[M+HCOO]- 591.19186 236.3
[M+CH3COO]- 605.20751 231.2
[M+Na-2H]- 567.16833 221.2
[M]+ 546.19311 227.9
[M]- 546.19421 227.9
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.