PubChemLite - 36:2 dag pp (C39H74O11P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C39H74O11P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)47-35-37(36-48-52(45,46)50-51(42,43)44)49-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H,45,46)(H2,42,43,44)/b19-17-,20-18-/t37-/m1/s1

InChIKey

SKWFYHADBYFCMH-DSSVUWSHSA-N

Compound name

[(2R)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (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]+	781.47792	285.8
[M+Na]+	803.45986	283.9
[M-H]-	779.46336	279.1
[M+NH4]+	798.50446	292.1
[M+K]+	819.43380	286.1
[M+H-H2O]+	763.46790	266.6
[M+HCOO]-	825.46884	287.3
[M+CH3COO]-	839.48449	285.2
[M+Na-2H]-	801.44531	260.9
[M]+	780.47009	285.5
[M]-	780.47119	285.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.47792

285.8

[M+Na]+

803.45986

283.9

[M-H]-

779.46336

279.1

[M+NH4]+

798.50446

292.1

[M+K]+

819.43380

286.1

[M+H-H2O]+

763.46790

266.6

[M+HCOO]-

825.46884

287.3

[M+CH3COO]-

839.48449

285.2

[M+Na-2H]-

801.44531

260.9

[M]+

780.47009

285.5

[M]-

780.47119

285.5

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

36:2 dag pp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe