CID 52947354

Erlosiban

Structural Information

Molecular Formula
C20H22N2O3
SMILES
CC1=CC=CC=C1C2=CC=C(C=C2)C(=O)N3C/C(=N\OC)/C[C@H]3CO
InChI
InChI=1S/C20H22N2O3/c1-14-5-3-4-6-19(14)15-7-9-16(10-8-15)20(24)22-12-17(21-25-2)11-18(22)13-23/h3-10,18,23H,11-13H2,1-2H3/b21-17-/t18-/m0/s1
InChIKey
OLUJSZLBWZWGJT-HGBKYHTQSA-N
Compound name
[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

132
Patents

338.16306 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.17034 182.4
[M+Na]+ 361.15228 194.5
[M+NH4]+ 356.19688 189.1
[M+K]+ 377.12622 189.3
[M-H]- 337.15578 187.3
[M+Na-2H]- 359.13773 189.4
[M]+ 338.16251 185.3
[M]- 338.16361 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe