PubChemLite - Ps(21:0/0:0) (C27H54NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H54NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(30)35-21-24(29)22-36-38(33,34)37-23-25(28)27(31)32/h24-25,29H,2-23,28H2,1H3,(H,31,32)(H,33,34)/t24-,25+/m1/s1

InChIKey

IFZCAKDVWKLKEK-RPBOFIJWSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-henicosanoyloxy-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]+	568.36092	236.0
[M+Na]+	590.34286	238.2
[M-H]-	566.34636	231.9
[M+NH4]+	585.38746	237.9
[M+K]+	606.31680	235.5
[M+H-H2O]+	550.35090	225.5
[M+HCOO]-	612.35184	234.2
[M+CH3COO]-	626.36749	251.7
[M+Na-2H]-	588.32831	218.3
[M]+	567.35309	230.1
[M]-	567.35419	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.36092

236.0

[M+Na]+

590.34286

238.2

[M-H]-

566.34636

231.9

[M+NH4]+

585.38746

237.9

[M+K]+

606.31680

235.5

[M+H-H2O]+

550.35090

225.5

[M+HCOO]-

612.35184

234.2

[M+CH3COO]-

626.36749

251.7

[M+Na-2H]-

588.32831

218.3

[M]+

567.35309

230.1

[M]-

567.35419

230.1

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

Ps(21:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe