CID 491137

(2s)-3-[5-(carboxymethoxy)-1-methylindol-3-yl]-2-[(1-cyclohexyl-2-(3-furyl)benzimidazol-5-yl)carbonylamino]propanoic acid

Structural Information

Molecular Formula
C32H32N4O7
SMILES
CN1C=C(C2=C1C=CC(=C2)OCC(=O)O)C[C@@H](C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C32H32N4O7/c1-35-16-21(24-15-23(8-10-27(24)35)43-18-29(37)38)14-26(32(40)41)34-31(39)19-7-9-28-25(13-19)33-30(20-11-12-42-17-20)36(28)22-5-3-2-4-6-22/h7-13,15-17,22,26H,2-6,14,18H2,1H3,(H,34,39)(H,37,38)(H,40,41)/t26-/m0/s1
InChIKey
OLQBPLPUQANTCT-SANMLTNESA-N
Compound name
(2S)-3-[5-(carboxymethoxy)-1-methylindol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.2271 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.23438 229.4
[M+Na]+ 607.21632 231.5
[M-H]- 583.21982 240.0
[M+NH4]+ 602.26092 231.5
[M+K]+ 623.19026 229.7
[M+H-H2O]+ 567.22436 220.9
[M+HCOO]- 629.22530 241.0
[M+CH3COO]- 643.24095 234.6
[M+Na-2H]- 605.20177 222.5
[M]+ 584.22655 233.6
[M]- 584.22765 233.6
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.