PubChemLite - Phytyl oleate (C38H72O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C

InChI

InChI=1S/C38H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h14-15,32,34-36H,7-13,16-31,33H2,1-6H3/b15-14-,37-32+/t35-,36-/m1/s1

InChIKey

APQYNMFMLJBOIW-FCKJVWLQSA-N

Compound name

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-octadec-9-enoate

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]+	561.56048	253.1
[M+Na]+	583.54242	261.6
[M-H]-	559.54592	240.7
[M+NH4]+	578.58702	258.7
[M+K]+	599.51636	264.8
[M+H-H2O]+	543.55046	255.0
[M+HCOO]-	605.55140	252.0
[M+CH3COO]-	619.56705	264.2
[M+Na-2H]-	581.52787	239.8
[M]+	560.55265	253.8
[M]-	560.55375	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.56048

253.1

[M+Na]+

583.54242

261.6

[M-H]-

559.54592

240.7

[M+NH4]+

578.58702

258.7

[M+K]+

599.51636

264.8

[M+H-H2O]+

543.55046

255.0

[M+HCOO]-

605.55140

252.0

[M+CH3COO]-

619.56705

264.2

[M+Na-2H]-

581.52787

239.8

[M]+

560.55265

253.8

[M]-

560.55375

253.8

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

Phytyl oleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe