CID 169502114

8-hydroxydesmethylclomipramine-glucuronide

Structural Information

Molecular Formula
C24H29ClN2O8
SMILES
CNCCCN1C2=C(CCC3=C1C=C(C=C3)Cl)C(=C(C=C2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C24H29ClN2O8/c1-26-9-2-10-27-15-7-8-17(28)21(14(15)6-4-12-3-5-13(25)11-16(12)27)34-24-20(31)18(29)19(30)22(35-24)23(32)33/h3,5,7-8,11,18-20,22,24,26,28-31H,2,4,6,9-10H2,1H3,(H,32,33)/t18-,19-,20+,22-,24+/m0/s1
InChIKey
RWAXEUMRTYEJDL-MJRVOHGCSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[9-chloro-3-hydroxy-11-[3-(methylamino)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

508.16125 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.16853 218.4
[M+Na]+ 531.15047 226.2
[M+NH4]+ 526.19507 221.0
[M+K]+ 547.12441 223.7
[M-H]- 507.15397 219.8
[M+Na-2H]- 529.13592 216.4
[M]+ 508.16070 219.7
[M]- 508.16180 219.7
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.