PubChemLite - Ps(18:2(9z,12z)/15:0) (C39H72NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C39H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11,13,17-18,35-36H,3-10,12,14-16,19-34,40H2,1-2H3,(H,43,44)(H,45,46)/b13-11-,18-17-/t35-,36+/m1/s1

InChIKey

CDZBPTADEGUMAS-QBXSHKFASA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

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]+	746.49668	275.1
[M+Na]+	768.47862	278.0
[M-H]-	744.48212	271.5
[M+NH4]+	763.52322	282.4
[M+K]+	784.45256	279.3
[M+H-H2O]+	728.48666	265.3
[M+HCOO]-	790.48760	270.2
[M+CH3COO]-	804.50325	285.1
[M+Na-2H]-	766.46407	254.9
[M]+	745.48885	271.9
[M]-	745.48995	271.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.49668

275.1

[M+Na]+

768.47862

278.0

[M-H]-

744.48212

271.5

[M+NH4]+

763.52322

282.4

[M+K]+

784.45256

279.3

[M+H-H2O]+

728.48666

265.3

[M+HCOO]-

790.48760

270.2

[M+CH3COO]-

804.50325

285.1

[M+Na-2H]-

766.46407

254.9

[M]+

745.48885

271.9

[M]-

745.48995

271.9

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

Ps(18:2(9z,12z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe