CID 165361827

2-hydroxyclomipramine glucuronide

Structural Information

Molecular Formula
C25H31ClN2O8
SMILES
CN(C)CCCN1C2=C(CCC3=CC(=C(C=C31)Cl)O)C(=CC=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C25H31ClN2O8/c1-27(2)9-4-10-28-16-5-3-6-19(14(16)8-7-13-11-18(29)15(26)12-17(13)28)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h3,5-6,11-12,20-23,25,29-32H,4,7-10H2,1-2H3,(H,33,34)/t20-,21-,22+,23-,25+/m0/s1
InChIKey
FHDAIUXAPWZOKI-LYVDORBWSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[2-chloro-11-[3-(dimethylamino)propyl]-3-hydroxy-5,6-dihydrobenzo[b][1]benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

522.1769 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.18418 219.9
[M+Na]+ 545.16612 224.2
[M-H]- 521.16962 223.6
[M+NH4]+ 540.21072 223.5
[M+K]+ 561.14006 228.3
[M+H-H2O]+ 505.17416 212.3
[M+HCOO]- 567.17510 222.5
[M+CH3COO]- 581.19075 243.6
[M+Na-2H]- 543.15157 216.7
[M]+ 522.17635 220.8
[M]- 522.17745 220.8
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.