PubChemLite - 1-(9z-hexadecenoyl)-2-octadecanoyl-sn-glycerol (C37H70O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCC

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/h14,16,35,38H,3-13,15,17-34H2,1-2H3/b16-14-/t35-/m0/s1

InChIKey

SPBROLJVHYTNGF-BSNNDZOISA-N

Compound name

[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] octadecanoate

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]+	595.52962	257.7
[M+Na]+	617.51156	262.7
[M-H]-	593.51506	244.0
[M+NH4]+	612.55616	260.0
[M+K]+	633.48550	264.2
[M+H-H2O]+	577.51960	257.8
[M+HCOO]-	639.52054	260.0
[M+CH3COO]-	653.53619	262.6
[M+Na-2H]-	615.49701	241.4
[M]+	594.52179	257.0
[M]-	594.52289	257.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.52962

257.7

[M+Na]+

617.51156

262.7

[M-H]-

593.51506

244.0

[M+NH4]+

612.55616

260.0

[M+K]+

633.48550

264.2

[M+H-H2O]+

577.51960

257.8

[M+HCOO]-

639.52054

260.0

[M+CH3COO]-

653.53619

262.6

[M+Na-2H]-

615.49701

241.4

[M]+

594.52179

257.0

[M]-

594.52289

257.0

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

1-(9z-hexadecenoyl)-2-octadecanoyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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