PubChemLite - Ps(12:0/12:0) (C30H58NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H58NO10P/c1-3-5-7-9-11-13-15-17-19-21-28(32)38-23-26(24-39-42(36,37)40-25-27(31)30(34)35)41-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25,31H2,1-2H3,(H,34,35)(H,36,37)/t26-,27+/m1/s1

InChIKey

RHODCGQMKYNKED-SXOMAYOGSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-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]+	624.38708	249.5
[M+Na]+	646.36902	252.8
[M-H]-	622.37252	247.6
[M+NH4]+	641.41362	256.3
[M+K]+	662.34296	251.3
[M+H-H2O]+	606.37706	240.6
[M+HCOO]-	668.37800	246.5
[M+CH3COO]-	682.39365	263.4
[M+Na-2H]-	644.35447	231.9
[M]+	623.37925	245.8
[M]-	623.38035	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.38708

249.5

[M+Na]+

646.36902

252.8

[M-H]-

622.37252

247.6

[M+NH4]+

641.41362

256.3

[M+K]+

662.34296

251.3

[M+H-H2O]+

606.37706

240.6

[M+HCOO]-

668.37800

246.5

[M+CH3COO]-

682.39365

263.4

[M+Na-2H]-

644.35447

231.9

[M]+

623.37925

245.8

[M]-

623.38035

245.8

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

Ps(12:0/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe