Diacylglycerol (C37H70O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCC

InChI

InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17+

InChIKey

YEJYLHKQOBOSCP-ISLYRVAYSA-N

Compound name

(1-hexadecanoyloxy-3-hydroxypropan-2-yl) (E)-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]+	595.529616	257.7
[M+Na]+	617.511558	262.7
[M-H]-	593.515064	244.0
[M+NH4]+	612.556163	260.0
[M+K]+	633.485498	264.2
[M+H-H2O]+	577.519600	257.8
[M+HCOO]-	639.520541	260.0
[M+CH3COO]-	653.536191	262.6
[M+Na-2H]-	615.497006	241.4
[M]+	594.52179142	257.0
[M]-	594.52288858	257.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.529616

257.7

[M+Na]+

617.511558

262.7

[M-H]-

593.515064

244.0

[M+NH4]+

612.556163

260.0

[M+K]+

633.485498

264.2

[M+H-H2O]+

577.519600

257.8

[M+HCOO]-

639.520541

260.0

[M+CH3COO]-

653.536191

262.6

[M+Na-2H]-

615.497006

241.4

[M]+

594.52179142

257.0

[M]-

594.52288858

257.0

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

Diacylglycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe