PubChemLite - Pg(i-12:0/i-16:0) (C34H67O10P)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C34H67O10P/c1-29(2)21-17-13-9-7-5-6-8-10-16-20-24-34(38)44-32(28-43-45(39,40)42-26-31(36)25-35)27-41-33(37)23-19-15-12-11-14-18-22-30(3)4/h29-32,35-36H,5-28H2,1-4H3,(H,39,40)/t31-,32+/m0/s1

InChIKey

YECZJLQJTWCBGT-AJQTZOPKSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylpentadecanoate

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]+	667.45448	263.4
[M+Na]+	689.43642	264.1
[M-H]-	665.43992	258.7
[M+NH4]+	684.48102	271.1
[M+K]+	705.41036	266.5
[M+H-H2O]+	649.44446	254.9
[M+HCOO]-	711.44540	256.7
[M+CH3COO]-	725.46105	268.5
[M+Na-2H]-	687.42187	244.0
[M]+	666.44665	262.4
[M]-	666.44775	262.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.45448

263.4

[M+Na]+

689.43642

264.1

[M-H]-

665.43992

258.7

[M+NH4]+

684.48102

271.1

[M+K]+

705.41036

266.5

[M+H-H2O]+

649.44446

254.9

[M+HCOO]-

711.44540

256.7

[M+CH3COO]-

725.46105

268.5

[M+Na-2H]-

687.42187

244.0

[M]+

666.44665

262.4

[M]-

666.44775

262.4

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

Pg(i-12:0/i-16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe