PubChemLite - 888320-29-4 (C30H37NO7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCOC1=CC=C(C=C1)OCC(=O)CN2C=C(C3=C2C=CC(=C3)C(=O)O)C(=O)OC

InChI

InChI=1S/C30H37NO7/c1-3-4-5-6-7-8-9-10-17-37-24-12-14-25(15-13-24)38-21-23(32)19-31-20-27(30(35)36-2)26-18-22(29(33)34)11-16-28(26)31/h11-16,18,20H,3-10,17,19,21H2,1-2H3,(H,33,34)

InChIKey

NXDZVUAKVFVDSL-UHFFFAOYSA-N

Compound name

1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-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]+	524.26428	230.6
[M+Na]+	546.24622	233.7
[M-H]-	522.24972	234.4
[M+NH4]+	541.29082	236.5
[M+K]+	562.22016	229.8
[M+H-H2O]+	506.25426	220.2
[M+HCOO]-	568.25520	247.0
[M+CH3COO]-	582.27085	245.2
[M+Na-2H]-	544.23167	225.6
[M]+	523.25645	241.8
[M]-	523.25755	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.26428

230.6

[M+Na]+

546.24622

233.7

[M-H]-

522.24972

234.4

[M+NH4]+

541.29082

236.5

[M+K]+

562.22016

229.8

[M+H-H2O]+

506.25426

220.2

[M+HCOO]-

568.25520

247.0

[M+CH3COO]-

582.27085

245.2

[M+Na-2H]-

544.23167

225.6

[M]+

523.25645

241.8

[M]-

523.25755

241.8

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

888320-29-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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