PubChemLite - Corticatic acid a (C31H44O3)

Structural Information

Molecular Formula

SMILES

C#CC(/C=C/CCCCCC#CC/C=C\CCCCCCCCCCC/C=C\C#CC(=O)O)O

InChI

InChI=1S/C31H44O3/c1-2-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34/h1,6,8,23,25-26,28,30,32H,3-5,7,9-11,13,15-22,24H2,(H,33,34)/b8-6-,25-23-,28-26+

InChIKey

ACNZSZPAYNDIRJ-SWFYLXDKSA-N

Compound name

(4Z,17Z,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic 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]+	465.33632	195.9
[M+Na]+	487.31826	200.9
[M-H]-	463.32176	196.7
[M+NH4]+	482.36286	199.5
[M+K]+	503.29220	195.1
[M+H-H2O]+	447.32630	183.7
[M+HCOO]-	509.32724	195.9
[M+CH3COO]-	523.34289	246.3
[M+Na-2H]-	485.30371	189.7
[M]+	464.32849	189.9
[M]-	464.32959	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.33632

195.9

[M+Na]+

487.31826

200.9

[M-H]-

463.32176

196.7

[M+NH4]+

482.36286

199.5

[M+K]+

503.29220

195.1

[M+H-H2O]+

447.32630

183.7

[M+HCOO]-

509.32724

195.9

[M+CH3COO]-

523.34289

246.3

[M+Na-2H]-

485.30371

189.7

[M]+

464.32849

189.9

[M]-

464.32959

189.9

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

Corticatic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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