CID 490777

Schembl5112107

Structural Information

Molecular Formula
C30H31N3O7
SMILES
COC(=O)COC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C30H31N3O7/c1-38-27(34)18-40-23-10-7-19(8-11-23)15-25(30(36)37)32-29(35)20-9-12-26-24(16-20)31-28(21-13-14-39-17-21)33(26)22-5-3-2-4-6-22/h7-14,16-17,22,25H,2-6,15,18H2,1H3,(H,32,35)(H,36,37)/t25-/m0/s1
InChIKey
ZBUYLCJUXCMNMZ-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

545.2162 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.22348 224.8
[M+Na]+ 568.20542 225.4
[M-H]- 544.20892 235.0
[M+NH4]+ 563.25002 227.2
[M+K]+ 584.17936 224.0
[M+H-H2O]+ 528.21346 214.4
[M+HCOO]- 590.21440 238.1
[M+CH3COO]- 604.23005 247.8
[M+Na-2H]- 566.19087 219.5
[M]+ 545.21565 227.3
[M]- 545.21675 227.3
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.