PubChemLite - Ps(22:1(11z)/0:0) (C28H54NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

InChI

InChI=1S/C28H54NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h11-12,25-26,30H,2-10,13-24,29H2,1H3,(H,32,33)(H,34,35)/b12-11-/t25-,26+/m1/s1

InChIKey

UVRWNZBXLMSZFS-IEACRGRWSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]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]+	580.36092	237.1
[M+Na]+	602.34286	239.7
[M-H]-	578.34636	233.4
[M+NH4]+	597.38746	239.3
[M+K]+	618.31680	237.0
[M+H-H2O]+	562.35090	226.5
[M+HCOO]-	624.35184	235.7
[M+CH3COO]-	638.36749	253.2
[M+Na-2H]-	600.32831	219.5
[M]+	579.35309	231.1
[M]-	579.35419	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.36092

237.1

[M+Na]+

602.34286

239.7

[M-H]-

578.34636

233.4

[M+NH4]+

597.38746

239.3

[M+K]+

618.31680

237.0

[M+H-H2O]+

562.35090

226.5

[M+HCOO]-

624.35184

235.7

[M+CH3COO]-

638.36749

253.2

[M+Na-2H]-

600.32831

219.5

[M]+

579.35309

231.1

[M]-

579.35419

231.1

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

Ps(22:1(11z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe