PubChemLite - Ps(12:0/13:0) (C31H60NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H60NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-30(34)42-27(25-40-43(37,38)41-26-28(32)31(35)36)24-39-29(33)22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,32H2,1-2H3,(H,35,36)(H,37,38)/t27-,28+/m1/s1

InChIKey

QOJBRSNGFBBNKT-IZLXSDGUSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-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]+	638.40278	252.9
[M+Na]+	660.38472	256.0
[M-H]-	636.38822	250.7
[M+NH4]+	655.42932	259.7
[M+K]+	676.35866	254.9
[M+H-H2O]+	620.39276	243.9
[M+HCOO]-	682.39370	249.5
[M+CH3COO]-	696.40935	266.2
[M+Na-2H]-	658.37017	234.9
[M]+	637.39495	249.3
[M]-	637.39605	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.40278

252.9

[M+Na]+

660.38472

256.0

[M-H]-

636.38822

250.7

[M+NH4]+

655.42932

259.7

[M+K]+

676.35866

254.9

[M+H-H2O]+

620.39276

243.9

[M+HCOO]-

682.39370

249.5

[M+CH3COO]-

696.40935

266.2

[M+Na-2H]-

658.37017

234.9

[M]+

637.39495

249.3

[M]-

637.39605

249.3

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

Ps(12:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe