PubChemLite - Ps(15:0/16:1(9z)) (C37H70NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C37H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33-34H,3-12,14,16-32,38H2,1-2H3,(H,41,42)(H,43,44)/b15-13-/t33-,34+/m1/s1

InChIKey

QZTHYYSOWFNDAK-HUBWUFLTSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropoxy]-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]+	720.48103	270.7
[M+Na]+	742.46297	273.4
[M-H]-	718.46647	267.0
[M+NH4]+	737.50757	277.7
[M+K]+	758.43691	274.3
[M+H-H2O]+	702.47101	261.1
[M+HCOO]-	764.47195	265.7
[M+CH3COO]-	778.48760	281.0
[M+Na-2H]-	740.44842	250.8
[M]+	719.47320	267.4
[M]-	719.47430	267.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

720.48103

270.7

[M+Na]+

742.46297

273.4

[M-H]-

718.46647

267.0

[M+NH4]+

737.50757

277.7

[M+K]+

758.43691

274.3

[M+H-H2O]+

702.47101

261.1

[M+HCOO]-

764.47195

265.7

[M+CH3COO]-

778.48760

281.0

[M+Na-2H]-

740.44842

250.8

[M]+

719.47320

267.4

[M]-

719.47430

267.4

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

Ps(15:0/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe