PubChemLite - Pg(18:1(9z)/12:0) (C36H69O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H69O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h15-16,33-34,37-38H,3-14,17-32H2,1-2H3,(H,41,42)/b16-15-/t33-,34+/m0/s1

InChIKey

NJBICDZLLUNWQC-WYRVCTHCSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodecanoyloxypropyl] (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]+	693.47008	268.8
[M+Na]+	715.45202	268.7
[M-H]-	691.45552	261.2
[M+NH4]+	710.49662	273.7
[M+K]+	731.42596	270.4
[M+H-H2O]+	675.46006	259.0
[M+HCOO]-	737.46100	266.9
[M+CH3COO]-	751.47665	271.3
[M+Na-2H]-	713.43747	247.7
[M]+	692.46225	267.1
[M]-	692.46335	267.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.47008

268.8

[M+Na]+

715.45202

268.7

[M-H]-

691.45552

261.2

[M+NH4]+

710.49662

273.7

[M+K]+

731.42596

270.4

[M+H-H2O]+

675.46006

259.0

[M+HCOO]-

737.46100

266.9

[M+CH3COO]-

751.47665

271.3

[M+Na-2H]-

713.43747

247.7

[M]+

692.46225

267.1

[M]-

692.46335

267.1

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

Pg(18:1(9z)/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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