PubChemLite - (-)-petrosynoic acid d (C33H52O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H52O4/c1-2-31(34)27-23-19-15-11-7-4-3-5-8-12-16-20-24-28-32(35)29-25-21-17-13-9-6-10-14-18-22-26-30-33(36)37/h1,18,22-24,27-28,31-32,34-35H,3-17,19-21,25,29H2,(H,36,37)/b22-18-,27-23+,28-24+/t31-,32?/m0/s1

InChIKey

WMKMNGSQNVMJIZ-SSDIRBQOSA-N

Compound name

(4Z,16E,29E,31R)-15,31-dihydroxytritriaconta-4,16,29-trien-2,32-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]+	513.39382	217.1
[M+Na]+	535.37576	255.9
[M-H]-	511.37926	245.1
[M+NH4]+	530.42036	251.6
[M+K]+	551.34970	212.1
[M+H-H2O]+	495.38380	202.1
[M+HCOO]-	557.38474	255.2
[M+CH3COO]-	571.40039	245.6
[M+Na-2H]-	533.36121	208.1
[M]+	512.38599	251.1
[M]-	512.38709	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.39382

217.1

[M+Na]+

535.37576

255.9

[M-H]-

511.37926

245.1

[M+NH4]+

530.42036

251.6

[M+K]+

551.34970

212.1

[M+H-H2O]+

495.38380

202.1

[M+HCOO]-

557.38474

255.2

[M+CH3COO]-

571.40039

245.6

[M+Na-2H]-

533.36121

208.1

[M]+

512.38599

251.1

[M]-

512.38709

251.1

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

(-)-petrosynoic acid d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe