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]+ 324.15941 174.6
[M+Na]+ 346.14135 179.6
[M-H]- 322.14485 180.1
[M+NH4]+ 341.18595 188.0
[M+K]+ 362.11529 180.1
[M+H-H2O]+ 306.14939 169.0
[M+HCOO]- 368.15033 191.9
[M+CH3COO]- 382.16598 210.8
[M+Na-2H]- 344.12680 179.5
[M]+ 323.15158 172.9
[M]- 323.15268 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.