PubChemLite - Pg(14:1(9z)/14:1(9z)) (C34H63O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H63O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,31-32,35-36H,3-8,13-30H2,1-2H3,(H,39,40)/b11-9-,12-10-/t31-,32+/m0/s1

InChIKey

MYVODODMUQABFT-COBUGYMBSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-tetradec-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]+	663.42318	259.9
[M+Na]+	685.40512	260.8
[M-H]-	661.40862	253.9
[M+NH4]+	680.44972	265.2
[M+K]+	701.37906	261.2
[M+H-H2O]+	645.41316	250.4
[M+HCOO]-	707.41410	259.8
[M+CH3COO]-	721.42975	264.7
[M+Na-2H]-	683.39057	240.2
[M]+	662.41535	257.9
[M]-	662.41645	257.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.42318

259.9

[M+Na]+

685.40512

260.8

[M-H]-

661.40862

253.9

[M+NH4]+

680.44972

265.2

[M+K]+

701.37906

261.2

[M+H-H2O]+

645.41316

250.4

[M+HCOO]-

707.41410

259.8

[M+CH3COO]-

721.42975

264.7

[M+Na-2H]-

683.39057

240.2

[M]+

662.41535

257.9

[M]-

662.41645

257.9

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

Pg(14:1(9z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe