Dg(18:1(11z)/22:5(4z,7z,10z,13z,16z)/0:0) (C43H72O5)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,26,28,32,34,41,44H,3-10,12,15,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t41-/m0/s1

InChIKey

YJHQVQIVRKJNNG-YPKFTTCHSA-N

Compound name

[(2S)-1-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	669.545236	267.2
[M+Na]+	691.527178	274.2
[M-H]-	667.530684	255.4
[M+NH4]+	686.571783	271.0
[M+K]+	707.501118	275.9
[M+H-H2O]+	651.535220	266.9
[M+HCOO]-	713.536161	271.5
[M+CH3COO]-	727.551811	273.0
[M+Na-2H]-	689.512626	251.0
[M]+	668.53741142	265.5
[M]-	668.53850858	265.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.545236

267.2

[M+Na]+

691.527178

274.2

[M-H]-

667.530684

255.4

[M+NH4]+

686.571783

271.0

[M+K]+

707.501118

275.9

[M+H-H2O]+

651.535220

266.9

[M+HCOO]-

713.536161

271.5

[M+CH3COO]-

727.551811

273.0

[M+Na-2H]-

689.512626

251.0

[M]+

668.53741142

265.5

[M]-

668.53850858

265.5

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

Dg(18:1(11z)/22:5(4z,7z,10z,13z,16z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe