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 219.0
[M+Na]+ 529.17120 227.5
[M+NH4]+ 524.21580 222.5
[M+K]+ 545.14514 224.3
[M-H]- 505.17470 221.4
[M+Na-2H]- 527.15665 218.2
[M]+ 506.18143 220.9
[M]- 506.18253 220.9
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.