CID 14127209

N-desmethyl olopatadine

Structural Information

Molecular Formula
C20H21NO3
SMILES
CNCC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O
InChI
InChI=1S/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/b17-7-
InChIKey
VQMJUHOJPCPUAM-IDUWFGFVSA-N
Compound name
2-[(11Z)-11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

323.15213 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.159406 174.6
[M+Na]+ 346.141348 179.6
[M-H]- 322.144854 180.1
[M+NH4]+ 341.185953 188.0
[M+K]+ 362.115288 180.1
[M+H-H2O]+ 306.149390 169.0
[M+HCOO]- 368.150331 191.9
[M+CH3COO]- 382.165981 210.8
[M+Na-2H]- 344.126796 179.5
[M]+ 323.15158142 172.9
[M]- 323.15267858 172.9
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