PubChemLite - Dg(20:3(5z,8z,11z)/16:1(9z)/0:0) (C39H68O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h14,16-18,20,22,25,27,37,40H,3-13,15,19,21,23-24,26,28-36H2,1-2H3/b16-14-,18-17-,22-20-,27-25-/t37-/m0/s1

InChIKey

SZEXUNKGCGUPHN-PAFKGROLSA-N

Compound name

[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

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]+	617.51393	258.0
[M+Na]+	639.49587	264.4
[M-H]-	615.49937	245.9
[M+NH4]+	634.54047	261.2
[M+K]+	655.46981	265.3
[M+H-H2O]+	599.50391	258.0
[M+HCOO]-	661.50485	262.1
[M+CH3COO]-	675.52050	264.4
[M+Na-2H]-	637.48132	242.3
[M]+	616.50610	256.6
[M]-	616.50720	256.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.51393

258.0

[M+Na]+

639.49587

264.4

[M-H]-

615.49937

245.9

[M+NH4]+

634.54047

261.2

[M+K]+

655.46981

265.3

[M+H-H2O]+

599.50391

258.0

[M+HCOO]-

661.50485

262.1

[M+CH3COO]-

675.52050

264.4

[M+Na-2H]-

637.48132

242.3

[M]+

616.50610

256.6

[M]-

616.50720

256.6

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

Dg(20:3(5z,8z,11z)/16:1(9z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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