PubChemLite - Elovanoid n32 (C32H52O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\C/C=C\CCCCCCCCCCCCC(=O)O)O)O

InChI

InChI=1S/C32H52O4/c1-2-3-20-25-30(33)27-22-18-19-23-28-31(34)26-21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-24-29-32(35)36/h3,10,12,16,18-23,27-28,30-31,33-34H,2,4-9,11,13-15,17,24-26,29H2,1H3,(H,35,36)/b12-10-,19-18+,20-3-,21-16-,27-22-,28-23+/t30-,31+/m0/s1

InChIKey

HAGAAYCQMVSCFY-IORKINDHSA-N

Compound name

(14Z,17Z,20R,21E,23E,25Z,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,25,29-hexaenoic 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]+	501.39385	226.2
[M+Na]+	523.37579	232.8
[M-H]-	499.37929	216.0
[M+NH4]+	518.42039	224.5
[M+K]+	539.34973	230.7
[M+H-H2O]+	483.38383	224.5
[M+HCOO]-	545.38477	230.3
[M+CH3COO]-	559.40042	237.6
[M+Na-2H]-	521.36124	213.0
[M]+	500.38602	222.2
[M]-	500.38712	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.39385

226.2

[M+Na]+

523.37579

232.8

[M-H]-

499.37929

216.0

[M+NH4]+

518.42039

224.5

[M+K]+

539.34973

230.7

[M+H-H2O]+

483.38383

224.5

[M+HCOO]-

545.38477

230.3

[M+CH3COO]-

559.40042

237.6

[M+Na-2H]-

521.36124

213.0

[M]+

500.38602

222.2

[M]-

500.38712

222.2

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

Elovanoid n32

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe