PubChemLite - Bis[(r)-12-hydroxyoleic] acid, diester with glycerol (C39H72O7)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)O)O)O

InChI

InChI=1S/C39H72O7/c1-3-5-7-21-27-35(40)29-23-17-13-9-11-15-19-25-31-38(43)45-33-37(42)34-46-39(44)32-26-20-16-12-10-14-18-24-30-36(41)28-22-8-6-4-2/h17-18,23-24,35-37,40-42H,3-16,19-22,25-34H2,1-2H3

InChIKey

SUEGNWDYVDUYBZ-UHFFFAOYSA-N

Compound name

[2-hydroxy-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-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]+	653.53511	264.2
[M+Na]+	675.51705	267.3
[M-H]-	651.52055	253.9
[M+NH4]+	670.56165	266.8
[M+K]+	691.49099	270.2
[M+H-H2O]+	635.52509	263.1
[M+HCOO]-	697.52603	258.3
[M+CH3COO]-	711.54168	267.2
[M+Na-2H]-	673.50250	246.5
[M]+	652.52728	261.5
[M]-	652.52838	261.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.53511

264.2

[M+Na]+

675.51705

267.3

[M-H]-

651.52055

253.9

[M+NH4]+

670.56165

266.8

[M+K]+

691.49099

270.2

[M+H-H2O]+

635.52509

263.1

[M+HCOO]-

697.52603

258.3

[M+CH3COO]-

711.54168

267.2

[M+Na-2H]-

673.50250

246.5

[M]+

652.52728

261.5

[M]-

652.52838

261.5

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

Bis[(r)-12-hydroxyoleic] acid, diester with glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe