Olanzapine-10-n-glucuronide (C23H28N4O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(S1)N(C3=CC=CC=C3N=C2N4CCN(CC4)C)C5C(C(C(C(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)

InChIKey

GAMKTHIOQWRUNL-UHFFFAOYSA-N

Compound name

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]+	489.180216	217.7
[M+Na]+	511.162158	222.2
[M-H]-	487.165664	221.0
[M+NH4]+	506.206763	220.0
[M+K]+	527.136098	222.5
[M+H-H2O]+	471.170200	208.7
[M+HCOO]-	533.171141	216.0
[M+CH3COO]-	547.186791	221.7
[M+Na-2H]-	509.147606	211.2
[M]+	488.17239142	213.5
[M]-	488.17348858	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.180216

217.7

[M+Na]+

511.162158

222.2

[M-H]-

487.165664

221.0

[M+NH4]+

506.206763

220.0

[M+K]+

527.136098

222.5

[M+H-H2O]+

471.170200

208.7

[M+HCOO]-

533.171141

216.0

[M+CH3COO]-

547.186791

221.7

[M+Na-2H]-

509.147606

211.2

[M]+

488.17239142

213.5

[M]-

488.17348858

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