CID 16727478

1h-indole-2-acetic acid, 5-(carboxymethoxy)-.alpha.-[[[1-[(1r,2r)-2-hydroxycyclohexyl]-2-(1-methylethyl)-1h-benzimidazol-5-yl]carbonyl]amino]-, methyl ester, (a2s)-

Structural Information

Molecular Formula
C29H28N4O7
SMILES
CC(C)N1C2=C(C=C(C=C2)C(=O)N[C@@H](CC3=CNC4=C3C=C(C=C4)OCC(=O)O)C(=O)OC)N=C1C5=COC=C5
InChI
InChI=1S/C29H28N4O7/c1-16(2)33-25-7-4-17(10-23(25)31-27(33)18-8-9-39-14-18)28(36)32-24(29(37)38-3)11-19-13-30-22-6-5-20(12-21(19)22)40-15-26(34)35/h4-10,12-14,16,24,30H,11,15H2,1-3H3,(H,32,36)(H,34,35)/t24-/m0/s1
InChIKey
SCYQVYXHFIUFSO-DEOSSOPVSA-N
Compound name
2-[[3-[(2S)-2-[[2-(furan-3-yl)-1-propan-2-ylbenzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.1958 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.20308 224.8
[M+Na]+ 567.18502 229.0
[M-H]- 543.18852 233.4
[M+NH4]+ 562.22962 229.3
[M+K]+ 583.15896 227.9
[M+H-H2O]+ 527.19306 217.1
[M+HCOO]- 589.19400 239.7
[M+CH3COO]- 603.20965 247.6
[M+Na-2H]- 565.17047 219.6
[M]+ 544.19525 233.6
[M]- 544.19635 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.