PubChemLite - 287734-01-4 (C26H30O12)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)O)C(=O)OCCOCCOCCOCCOCCOC(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C26H30O12/c27-23(28)19-5-1-3-7-21(19)25(31)37-17-15-35-13-11-33-9-10-34-12-14-36-16-18-38-26(32)22-8-4-2-6-20(22)24(29)30/h1-8H,9-18H2,(H,27,28)(H,29,30)

InChIKey

QXILEOOTYYXJIJ-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-(2-carboxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]benzoic 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]+	535.18098	218.6
[M+Na]+	557.16292	218.2
[M-H]-	533.16642	220.5
[M+NH4]+	552.20752	220.6
[M+K]+	573.13686	219.2
[M+H-H2O]+	517.17096	207.6
[M+HCOO]-	579.17190	234.6
[M+CH3COO]-	593.18755	239.5
[M+Na-2H]-	555.14837	215.3
[M]+	534.17315	230.2
[M]-	534.17425	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.18098

218.6

[M+Na]+

557.16292

218.2

[M-H]-

533.16642

220.5

[M+NH4]+

552.20752

220.6

[M+K]+

573.13686

219.2

[M+H-H2O]+

517.17096

207.6

[M+HCOO]-

579.17190

234.6

[M+CH3COO]-

593.18755

239.5

[M+Na-2H]-

555.14837

215.3

[M]+

534.17315

230.2

[M]-

534.17425

230.2

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

287734-01-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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