PubChemLite - (-)-petrosynoic acid c (C33H48O3)

Structural Information

Molecular Formula

SMILES

C#C[C@@H](/C=C/CCCCCCCC#C/C=C\CCCCCCCCCCCC/C=C\C#CC(=O)O)O

InChI

InChI=1S/C33H48O3/c1-2-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h1,6,8,25,27-28,30,32,34H,3-5,7,9,11,13-24,26H2,(H,35,36)/b8-6-,27-25-,30-28+/t32-/m0/s1

InChIKey

ZMWNVWAZCHBCGO-FXZSKSRQSA-N

Compound name

(4Z,18Z,29E,31R)-31-hydroxytritriaconta-4,18,29-trien-2,20,32-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]+	493.36763	198.3
[M+Na]+	515.34957	203.0
[M-H]-	491.35307	199.0
[M+NH4]+	510.39417	201.5
[M+K]+	531.32351	197.0
[M+H-H2O]+	475.35761	186.1
[M+HCOO]-	537.35855	198.1
[M+CH3COO]-	551.37420	248.3
[M+Na-2H]-	513.33502	191.9
[M]+	492.35980	192.6
[M]-	492.36090	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.36763

198.3

[M+Na]+

515.34957

203.0

[M-H]-

491.35307

199.0

[M+NH4]+

510.39417

201.5

[M+K]+

531.32351

197.0

[M+H-H2O]+

475.35761

186.1

[M+HCOO]-

537.35855

198.1

[M+CH3COO]-

551.37420

248.3

[M+Na-2H]-

513.33502

191.9

[M]+

492.35980

192.6

[M]-

492.36090

192.6

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

(-)-petrosynoic acid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe