CID 52947354

Nolasiban

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
1
Annotation Hits

6
References

120
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 180.9
[M+Na]+ 361.15228 186.9
[M-H]- 337.15578 189.4
[M+NH4]+ 356.19688 194.4
[M+K]+ 377.12622 182.5
[M+H-H2O]+ 321.16032 171.6
[M+HCOO]- 383.16126 202.2
[M+CH3COO]- 397.17691 212.8
[M+Na-2H]- 359.13773 180.2
[M]+ 338.16251 180.8
[M]- 338.16361 180.8
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.