PubChemLite - Ps(p-16:0/0:0) (C22H44NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

InChI

InChI=1S/C22H44NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17-20(24)18-30-32(27,28)31-19-21(23)22(25)26/h15-16,20-21,24H,2-14,17-19,23H2,1H3,(H,25,26)(H,27,28)/b16-15-/t20-,21+/m1/s1

InChIKey

NHHCXOCBELHLLQ-GOEKCXRKSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-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]+	482.28774	215.4
[M+Na]+	504.26968	218.6
[M-H]-	480.27318	211.2
[M+NH4]+	499.31428	215.2
[M+K]+	520.24362	213.4
[M+H-H2O]+	464.27772	204.9
[M+HCOO]-	526.27866	218.2
[M+CH3COO]-	540.29431	234.8
[M+Na-2H]-	502.25513	199.8
[M]+	481.27991	208.9
[M]-	481.28101	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.28774

215.4

[M+Na]+

504.26968

218.6

[M-H]-

480.27318

211.2

[M+NH4]+

499.31428

215.2

[M+K]+

520.24362

213.4

[M+H-H2O]+

464.27772

204.9

[M+HCOO]-

526.27866

218.2

[M+CH3COO]-

540.29431

234.8

[M+Na-2H]-

502.25513

199.8

[M]+

481.27991

208.9

[M]-

481.28101

208.9

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

Ps(p-16:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe