PubChemLite - Corticatic acid e (C31H46O3)

Structural Information

Molecular Formula

SMILES

C#C[C@@H](/C=C/CCCCC/C=C\C/C=C\CCCCCCCCCCC/C=C\C#CC(=O)O)O

InChI

InChI=1S/C31H46O3/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/h1,6,8,12,14,23,25-26,28,30,32H,3-5,7,9-11,13,15-22,24H2,(H,33,34)/b8-6-,14-12-,25-23-,28-26+/t30-/m0/s1

InChIKey

MEFLVKKDPXTSHP-TUIQHJFHSA-N

Compound name

(4Z,17Z,20Z,27E,29R)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic 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]+	467.35198	209.4
[M+Na]+	489.33392	213.4
[M-H]-	465.33742	206.3
[M+NH4]+	484.37852	242.5
[M+K]+	505.30786	205.1
[M+H-H2O]+	449.34196	194.4
[M+HCOO]-	511.34290	249.5
[M+CH3COO]-	525.35855	240.9
[M+Na-2H]-	487.31937	202.0
[M]+	466.34415	204.2
[M]-	466.34525	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.35198

209.4

[M+Na]+

489.33392

213.4

[M-H]-

465.33742

206.3

[M+NH4]+

484.37852

242.5

[M+K]+

505.30786

205.1

[M+H-H2O]+

449.34196

194.4

[M+HCOO]-

511.34290

249.5

[M+CH3COO]-

525.35855

240.9

[M+Na-2H]-

487.31937

202.0

[M]+

466.34415

204.2

[M]-

466.34525

204.2

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

Corticatic acid e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe