PubChemLite - Dg(14:1(9z)/16:1(9z)/0:0) (C33H60O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H60O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12-13,15,31,34H,3-9,11,14,16-30H2,1-2H3/b12-10-,15-13-/t31-/m0/s1

InChIKey

MMXVUIXFSQFCJO-VMNLQMMRSA-N

Compound name

[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-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]+	537.45138	241.7
[M+Na]+	559.43332	247.9
[M-H]-	535.43682	230.3
[M+NH4]+	554.47792	244.4
[M+K]+	575.40726	247.4
[M+H-H2O]+	519.44136	242.3
[M+HCOO]-	581.44230	246.4
[M+CH3COO]-	595.45795	250.2
[M+Na-2H]-	557.41877	227.6
[M]+	536.44355	241.0
[M]-	536.44465	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.45138

241.7

[M+Na]+

559.43332

247.9

[M-H]-

535.43682

230.3

[M+NH4]+

554.47792

244.4

[M+K]+

575.40726

247.4

[M+H-H2O]+

519.44136

242.3

[M+HCOO]-

581.44230

246.4

[M+CH3COO]-

595.45795

250.2

[M+Na-2H]-

557.41877

227.6

[M]+

536.44355

241.0

[M]-

536.44465

241.0

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

Dg(14:1(9z)/16:1(9z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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