CID 91810636

Olanzapine 10-n-glucuronide

Structural Information

Molecular Formula
C23H28N4O6S
SMILES
CC1=CC2=C(S1)N(C3=CC=CC=C3N=C2N4CCN(CC4)C)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C23H28N4O6S/c1-12-11-13-20(26-9-7-25(2)8-10-26)24-14-5-3-4-6-15(14)27(22(13)34-12)21-18(30)16(28)17(29)19(33-21)23(31)32/h3-6,11,16-19,21,28-30H,7-10H2,1-2H3,(H,31,32)/t16-,17-,18+,19-,21+/m0/s1
InChIKey
GAMKTHIOQWRUNL-ZFORQUDYSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

488.17294 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.18022 220.8
[M+Na]+ 511.16216 228.8
[M+NH4]+ 506.20676 223.9
[M+K]+ 527.13610 226.6
[M-H]- 487.16566 222.7
[M+Na-2H]- 509.14761 219.2
[M]+ 488.17239 222.6
[M]- 488.17349 222.6
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

patents stripe