PubChemLite - Alpha-collatolic acid (C29H34O9)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)CC1=C2C(=CC(=C1)OC)OC3=C(C=C(C(=C3CC(=O)CCCCC)C(=O)O)O)OC2=O

InChI

InChI=1S/C29H34O9/c1-4-6-8-10-18(30)12-17-13-20(36-3)15-23-25(17)29(35)38-24-16-22(32)26(28(33)34)21(27(24)37-23)14-19(31)11-9-7-5-2/h13,15-16,32H,4-12,14H2,1-3H3,(H,33,34)

InChIKey

QLTNFHFQLMFRBN-UHFFFAOYSA-N

Compound name

3-hydroxy-9-methoxy-6-oxo-1,7-bis(2-oxoheptyl)benzo[b][1,4]benzodioxepine-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]+	527.22758	226.8
[M+Na]+	549.20952	234.3
[M+NH4]+	544.25412	227.9
[M+K]+	565.18346	231.7
[M-H]-	525.21302	227.2
[M+Na-2H]-	547.19497	223.3
[M]+	526.21975	227.6
[M]-	526.22085	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.22758

226.8

[M+Na]+

549.20952

234.3

[M+NH4]+

544.25412

227.9

[M+K]+

565.18346

231.7

[M-H]-

525.21302

227.2

[M+Na-2H]-

547.19497

223.3

[M]+

526.21975

227.6

[M]-

526.22085

227.6

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

Alpha-collatolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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