PubChemLite - Pg(12:0/17:1(9z)) (C35H67O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H67O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-12-10-8-6-4-2/h14-15,32-33,36-37H,3-13,16-31H2,1-2H3,(H,40,41)/b15-14-/t32-,33+/m0/s1

InChIKey

XAYIQVVVDQWTIA-RLBUSSPDSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-heptadec-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]+	679.45448	265.5
[M+Na]+	701.43642	265.6
[M-H]-	677.43992	258.2
[M+NH4]+	696.48102	270.3
[M+K]+	717.41036	266.8
[M+H-H2O]+	661.44446	255.7
[M+HCOO]-	723.44540	264.0
[M+CH3COO]-	737.46105	268.6
[M+Na-2H]-	699.42187	244.8
[M]+	678.44665	263.7
[M]-	678.44775	263.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.45448

265.5

[M+Na]+

701.43642

265.6

[M-H]-

677.43992

258.2

[M+NH4]+

696.48102

270.3

[M+K]+

717.41036

266.8

[M+H-H2O]+

661.44446

255.7

[M+HCOO]-

723.44540

264.0

[M+CH3COO]-

737.46105

268.6

[M+Na-2H]-

699.42187

244.8

[M]+

678.44665

263.7

[M]-

678.44775

263.7

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

Pg(12:0/17:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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