PubChemLite - Indomethacin_met015 (C25H24ClNO10)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C25H24ClNO10/c1-11-15(10-18(28)36-25-21(31)19(29)20(30)22(37-25)24(33)34)16-9-14(35-2)7-8-17(16)27(11)23(32)12-3-5-13(26)6-4-12/h3-9,19-22,25,29-31H,10H2,1-2H3,(H,33,34)

InChIKey

QCBWEVBGELGABM-UHFFFAOYSA-N

Compound name

6-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]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]+	534.11618	216.2
[M+Na]+	556.09812	222.6
[M-H]-	532.10162	222.5
[M+NH4]+	551.14272	219.9
[M+K]+	572.07206	221.3
[M+H-H2O]+	516.10616	209.1
[M+HCOO]-	578.10710	222.1
[M+CH3COO]-	592.12275	240.8
[M+Na-2H]-	554.08357	210.6
[M]+	533.10835	223.8
[M]-	533.10945	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.11618

216.2

[M+Na]+

556.09812

222.6

[M-H]-

532.10162

222.5

[M+NH4]+

551.14272

219.9

[M+K]+

572.07206

221.3

[M+H-H2O]+

516.10616

209.1

[M+HCOO]-

578.10710

222.1

[M+CH3COO]-

592.12275

240.8

[M+Na-2H]-

554.08357

210.6

[M]+

533.10835

223.8

[M]-

533.10945

223.8

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

Indomethacin_met015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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