[(2s)-2-[(2r,3r,4s)-3,4-bis[[(z)-octadec-9-enoyl]oxy]oxolan-2-yl]-2-hydroxyethyl] (z)-octadec-9-enoate (C60H108O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]([C@@H]1[C@@H]([C@H](CO1)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-52-54(61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-66-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55-,59+,60+/m0/s1

InChIKey

ZBNRGEMZNWHCGA-SZOQPXBYSA-N

Compound name

[(2S)-2-[(2R,3R,4S)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]-2-hydroxyethyl] (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]+	957.811716	328.8
[M+Na]+	979.793658	335.5
[M-H]-	955.797164	316.1
[M+NH4]+	974.838263	337.8
[M+K]+	995.767598	342.4
[M+H-H2O]+	939.801700	331.6
[M+HCOO]-	1001.802641	331.4
[M+CH3COO]-	1015.818291	324.3
[M+Na-2H]-	977.779106	305.8
[M]+	956.80389142	331.7
[M]-	956.80498858	331.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

957.811716

328.8

[M+Na]+

979.793658

335.5

[M-H]-

955.797164

316.1

[M+NH4]+

974.838263

337.8

[M+K]+

995.767598

342.4

[M+H-H2O]+

939.801700

331.6

[M+HCOO]-

1001.802641

331.4

[M+CH3COO]-

1015.818291

324.3

[M+Na-2H]-

977.779106

305.8

[M]+

956.80389142

331.7

[M]-

956.80498858

331.7

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

[(2s)-2-[(2r,3r,4s)-3,4-bis[[(z)-octadec-9-enoyl]oxy]oxolan-2-yl]-2-hydroxyethyl] (z)-octadec-9-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe