CID 491291

(2s)-2-[[1-[(2r,5r)-2,5-dimethylcyclopentyl]-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C30H30N4O5
SMILES
C[C@@H]1CC[C@H](C1N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=COC=C6)C
InChI
InChI=1S/C30H30N4O5/c1-16-3-4-17(2)27(16)34-26-8-5-18(11-24(26)32-28(34)19-9-10-39-15-19)29(36)33-25(30(37)38)12-20-14-31-23-7-6-21(35)13-22(20)23/h5-11,13-17,25,27,31,35H,3-4,12H2,1-2H3,(H,33,36)(H,37,38)/t16-,17-,25+/m1/s1
InChIKey
HUSCEBUAIOGOSO-BFIDETRKSA-N
Compound name
(2S)-2-[[1-[(2R,5R)-2,5-dimethylcyclopentyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.2216 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.22888 219.2
[M+Na]+ 549.21082 224.2
[M-H]- 525.21432 230.6
[M+NH4]+ 544.25542 226.1
[M+K]+ 565.18476 220.8
[M+H-H2O]+ 509.21886 213.2
[M+HCOO]- 571.21980 233.2
[M+CH3COO]- 585.23545 226.3
[M+Na-2H]- 547.19627 210.6
[M]+ 526.22105 222.9
[M]- 526.22215 222.9
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.