PubChemLite - Ps(15:0/0:0) (C21H42NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-19,23H,2-17,22H2,1H3,(H,25,26)(H,27,28)/t18-,19+/m1/s1

InChIKey

ZNJXHPANAYTCNZ-MOPGFXCFSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-pentadecanoyloxypropoxy]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]+	484.26698	214.9
[M+Na]+	506.24892	218.2
[M-H]-	482.25242	213.1
[M+NH4]+	501.29352	217.0
[M+K]+	522.22286	213.1
[M+H-H2O]+	466.25696	205.1
[M+HCOO]-	528.25790	215.6
[M+CH3COO]-	542.27355	234.8
[M+Na-2H]-	504.23437	199.9
[M]+	483.25915	208.9
[M]-	483.26025	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.26698

214.9

[M+Na]+

506.24892

218.2

[M-H]-

482.25242

213.1

[M+NH4]+

501.29352

217.0

[M+K]+

522.22286

213.1

[M+H-H2O]+

466.25696

205.1

[M+HCOO]-

528.25790

215.6

[M+CH3COO]-

542.27355

234.8

[M+Na-2H]-

504.23437

199.9

[M]+

483.25915

208.9

[M]-

483.26025

208.9

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

Ps(15:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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