PubChemLite - Pgp(i-12:0/i-13:0) (C31H62O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H62O13P2/c1-26(2)18-14-10-6-5-7-13-17-21-31(34)44-29(24-40-30(33)20-16-12-9-8-11-15-19-27(3)4)25-43-46(38,39)42-23-28(32)22-41-45(35,36)37/h26-29,32H,5-25H2,1-4H3,(H,38,39)(H2,35,36,37)/t28-,29+/m0/s1

InChIKey

YMKNRSSQWUDAAT-URLMMPGGSA-N

Compound name

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 11-methyldodecanoate

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]+	705.37388	271.5
[M+Na]+	727.35582	269.1
[M-H]-	703.35932	271.1
[M+NH4]+	722.40042	280.8
[M+K]+	743.32976	270.3
[M+H-H2O]+	687.36386	253.5
[M+HCOO]-	749.36480	265.1
[M+CH3COO]-	763.38045	270.2
[M+Na-2H]-	725.34127	248.8
[M]+	704.36605	272.3
[M]-	704.36715	272.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.37388

271.5

[M+Na]+

727.35582

269.1

[M-H]-

703.35932

271.1

[M+NH4]+

722.40042

280.8

[M+K]+

743.32976

270.3

[M+H-H2O]+

687.36386

253.5

[M+HCOO]-

749.36480

265.1

[M+CH3COO]-

763.38045

270.2

[M+Na-2H]-

725.34127

248.8

[M]+

704.36605

272.3

[M]-

704.36715

272.3

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

Pgp(i-12:0/i-13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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