CID 131770046

Doxepin n-oxide glucuronide

Structural Information

Molecular Formula
C25H30NO8
SMILES
C[N+](C)(CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C25H29NO8/c1-26(2,34-25-22(29)20(27)21(28)23(33-25)24(30)31)13-7-11-17-16-9-4-3-8-15(16)14-32-19-12-6-5-10-18(17)19/h3-6,8-12,20-23,25,27-29H,7,13-14H2,1-2H3/p+1/b17-11+/t20-,21-,22+,23-,25-/m0/s1
InChIKey
NLZMYODDTAMNJM-GOSZAKIASA-O
Compound name
[(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

472.19714 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.20442 210.4
[M+Na]+ 495.18636 211.9
[M-H]- 471.18986 216.6
[M+NH4]+ 490.23096 214.7
[M+K]+ 511.16030 211.1
[M+H-H2O]+ 455.19440 206.1
[M+HCOO]- 517.19534 217.8
[M+CH3COO]- 531.21099 226.8
[M+Na-2H]- 493.17181 214.9
[M]+ 472.19659 207.0
[M]- 472.19769 207.0
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.