CID 131770050

Hydroxyclomipramine glucuronide

Structural Information

Molecular Formula
C25H31ClN2O7
SMILES
CN(C)CCCN1C2=C(CCC3=C1C=C(C=C3)Cl)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/C25H31ClN2O7/c1-27(2)11-4-12-28-17-5-3-6-19(16(17)10-8-14-7-9-15(26)13-18(14)28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h3,5-7,9,13,20-23,25,29-31H,4,8,10-12H2,1-2H3,(H,32,33)/t20-,21-,22+,23-,25+/m0/s1
InChIKey
KLJBBCVPINUDOY-LYVDORBWSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.18198 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.18926 217.0
[M+Na]+ 529.17120 221.4
[M-H]- 505.17470 221.6
[M+NH4]+ 524.21580 221.8
[M+K]+ 545.14514 224.6
[M+H-H2O]+ 489.17924 209.2
[M+HCOO]- 551.18018 221.0
[M+CH3COO]- 565.19583 241.6
[M+Na-2H]- 527.15665 214.5
[M]+ 506.18143 217.7
[M]- 506.18253 217.7
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.