PubChemLite - Ps(20:0/14:1(9z)) (C40H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-21-14-12-10-8-6-4-2/h10,12,36-37H,3-9,11,13-35,41H2,1-2H3,(H,44,45)(H,46,47)/b12-10-/t36-,37+/m1/s1

InChIKey

BGUQDXLQQQGYGI-BYPDXEAXSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(Z)-tetradec-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]+	762.52798	280.0
[M+Na]+	784.50992	282.9
[M+NH4]+	779.55452	286.8
[M+K]+	800.48386	284.2
[M-H]-	760.51342	274.4
[M+Na-2H]-	782.49537	280.5
[M]+	761.52015	280.0
[M]-	761.52125	280.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

762.52798

280.0

[M+Na]+

784.50992

282.9

[M+NH4]+

779.55452

286.8

[M+K]+

800.48386

284.2

[M-H]-

760.51342

274.4

[M+Na-2H]-

782.49537

280.5

[M]+

761.52015

280.0

[M]-

761.52125

280.0

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

Ps(20:0/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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