PubChemLite - 1,3-di-(octadec-9z-enoyl)-1-cyano-2-methylene-propane-1,3-diol (C41H71NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=C)C(C#N)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C41H71NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-37-38(3)39(36-42)46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,3-17,22-35,37H2,1-2H3/b20-18-,21-19-

InChIKey

XGMYKLVNSJNGSZ-AUYXYSRISA-N

Compound name

2-[cyano-[(Z)-octadec-9-enoyl]oxymethyl]prop-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]+	642.54558	275.2
[M+Na]+	664.52752	283.7
[M-H]-	640.53102	266.6
[M+NH4]+	659.57212	281.8
[M+K]+	680.50146	285.5
[M+H-H2O]+	624.53556	276.6
[M+HCOO]-	686.53650	276.9
[M+CH3COO]-	700.55215	276.6
[M+Na-2H]-	662.51297	262.5
[M]+	641.53775	274.4
[M]-	641.53885	274.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.54558

275.2

[M+Na]+

664.52752

283.7

[M-H]-

640.53102

266.6

[M+NH4]+

659.57212

281.8

[M+K]+

680.50146

285.5

[M+H-H2O]+

624.53556

276.6

[M+HCOO]-

686.53650

276.9

[M+CH3COO]-

700.55215

276.6

[M+Na-2H]-

662.51297

262.5

[M]+

641.53775

274.4

[M]-

641.53885

274.4

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

1,3-di-(octadec-9z-enoyl)-1-cyano-2-methylene-propane-1,3-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe