PubChemLite - Olanzapine 10-n-glucuronide (C23H28N4O6S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	489.18022	217.7
[M+Na]+	511.16216	222.2
[M-H]-	487.16566	221.0
[M+NH4]+	506.20676	220.0
[M+K]+	527.13610	222.5
[M+H-H2O]+	471.17020	208.7
[M+HCOO]-	533.17114	216.0
[M+CH3COO]-	547.18679	221.7
[M+Na-2H]-	509.14761	211.2
[M]+	488.17239	213.5
[M]-	488.17349	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.18022

217.7

[M+Na]+

511.16216

222.2

[M-H]-

487.16566

221.0

[M+NH4]+

506.20676

220.0

[M+K]+

527.13610

222.5

[M+H-H2O]+

471.17020

208.7

[M+HCOO]-

533.17114

216.0

[M+CH3COO]-

547.18679

221.7

[M+Na-2H]-

509.14761

211.2

[M]+

488.17239

213.5

[M]-

488.17349

213.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Olanzapine 10-n-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe