Acemetacin-acyl-beta-d-glucuronide (C27H26ClNO12)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O[C@H]4C(C([C@@H](C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C27H26ClNO12/c1-12-16(10-19(30)39-11-20(31)40-27-23(34)21(32)22(33)24(41-27)26(36)37)17-9-15(38-2)7-8-18(17)29(12)25(35)13-3-5-14(28)6-4-13/h3-9,21-24,27,32-34H,10-11H2,1-2H3,(H,36,37)/t21?,22-,23?,24?,27+/m0/s1

InChIKey

VSGATKMJUPIELX-KAACLVPKSA-N

Compound name

(3S,6S)-6-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetyl]oxy-3,4,5-trihydroxyoxane-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]+	592.121676	224.8
[M+Na]+	614.103618	229.3
[M-H]-	590.107124	230.8
[M+NH4]+	609.148223	225.7
[M+K]+	630.077558	230.1
[M+H-H2O]+	574.111660	217.6
[M+HCOO]-	636.112601	229.6
[M+CH3COO]-	650.128251	251.3
[M+Na-2H]-	612.089066	218.5
[M]+	591.11385142	234.5
[M]-	591.11494858	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.121676

224.8

[M+Na]+

614.103618

229.3

[M-H]-

590.107124

230.8

[M+NH4]+

609.148223

225.7

[M+K]+

630.077558

230.1

[M+H-H2O]+

574.111660

217.6

[M+HCOO]-

636.112601

229.6

[M+CH3COO]-

650.128251

251.3

[M+Na-2H]-

612.089066

218.5

[M]+

591.11385142

234.5

[M]-

591.11494858

234.5

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

Acemetacin-acyl-beta-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe