PubChemLite - Ps(o-20:0/0:0) (C26H54NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

InChI

InChI=1S/C26H54NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-21-24(28)22-34-36(31,32)35-23-25(27)26(29)30/h24-25,28H,2-23,27H2,1H3,(H,29,30)(H,31,32)/t24-,25+/m1/s1

InChIKey

ZEPUSHULPSPFJG-RPBOFIJWSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-icosoxypropoxy]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]+	540.36598	232.0
[M+Na]+	562.34792	233.8
[M-H]-	538.35142	225.4
[M+NH4]+	557.39252	231.3
[M+K]+	578.32186	230.8
[M+H-H2O]+	522.35596	220.8
[M+HCOO]-	584.35690	232.2
[M+CH3COO]-	598.37255	247.5
[M+Na-2H]-	560.33337	214.0
[M]+	539.35815	225.6
[M]-	539.35925	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.36598

232.0

[M+Na]+

562.34792

233.8

[M-H]-

538.35142

225.4

[M+NH4]+

557.39252

231.3

[M+K]+

578.32186

230.8

[M+H-H2O]+

522.35596

220.8

[M+HCOO]-

584.35690

232.2

[M+CH3COO]-

598.37255

247.5

[M+Na-2H]-

560.33337

214.0

[M]+

539.35815

225.6

[M]-

539.35925

225.6

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

Ps(o-20:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe