PubChemLite - Ps(18:1(9z)/18:0) (C42H80NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38-39H,3-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-/t38-,39+/m1/s1

InChIKey

VYDABBXFPODZIE-IAJQVIMPSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]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]+	790.55928	286.5
[M+Na]+	812.54122	289.3
[M+NH4]+	807.58582	293.2
[M+K]+	828.51516	291.0
[M-H]-	788.54472	280.3
[M+Na-2H]-	810.52667	286.4
[M]+	789.55145	286.4
[M]-	789.55255	286.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

790.55928

286.5

[M+Na]+

812.54122

289.3

[M+NH4]+

807.58582

293.2

[M+K]+

828.51516

291.0

[M-H]-

788.54472

280.3

[M+Na-2H]-

810.52667

286.4

[M]+

789.55145

286.4

[M]-

789.55255

286.4

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

Ps(18:1(9z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe