Etodolac_met009 (C23H29NO9)

Structural Information

Molecular Formula

SMILES

CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C23H29NO9/c1-3-11-6-5-7-12-13-8-9-31-23(4-2,20(13)24-15(11)12)10-14(25)32-22-18(28)16(26)17(27)19(33-22)21(29)30/h5-7,16-19,22,24,26-28H,3-4,8-10H2,1-2H3,(H,29,30)

InChIKey

XJZNMEMKZBFUIZ-UHFFFAOYSA-N

Compound name

6-[2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-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]+	464.191506	207.0
[M+Na]+	486.173448	211.5
[M-H]-	462.176954	208.7
[M+NH4]+	481.218053	213.6
[M+K]+	502.147388	210.5
[M+H-H2O]+	446.181490	200.7
[M+HCOO]-	508.182431	211.4
[M+CH3COO]-	522.198081	227.3
[M+Na-2H]-	484.158896	204.9
[M]+	463.18368142	208.5
[M]-	463.18477858	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.191506

207.0

[M+Na]+

486.173448

211.5

[M-H]-

462.176954

208.7

[M+NH4]+

481.218053

213.6

[M+K]+

502.147388

210.5

[M+H-H2O]+

446.181490

200.7

[M+HCOO]-

508.182431

211.4

[M+CH3COO]-

522.198081

227.3

[M+Na-2H]-

484.158896

204.9

[M]+

463.18368142

208.5

[M]-

463.18477858

208.5

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

Etodolac_met009

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe