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 215.6
[M+Na]+ 495.18636 224.6
[M+NH4]+ 490.23096 219.8
[M+K]+ 511.16030 222.7
[M-H]- 471.18986 220.4
[M+Na-2H]- 493.17181 215.6
[M]+ 472.19659 218.3
[M]- 472.19769 218.3
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.