PubChemLite - Ps(13:0/18:3(9z,12z,15z)) (C37H66NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C37H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,33-34H,3-4,6,8-10,12,14-15,18-32,38H2,1-2H3,(H,41,42)(H,43,44)/b7-5-,13-11-,17-16-/t33-,34+/m1/s1

InChIKey

MTFSVAVBGUEVLT-VQRYOSGXSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxypropoxy]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]+	716.44972	266.6
[M+Na]+	738.43166	270.6
[M-H]-	714.43516	264.6
[M+NH4]+	733.47626	274.3
[M+K]+	754.40560	270.5
[M+H-H2O]+	698.43970	257.2
[M+HCOO]-	760.44064	263.4
[M+CH3COO]-	774.45629	278.6
[M+Na-2H]-	736.41711	247.8
[M]+	715.44189	263.0
[M]-	715.44299	263.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.44972

266.6

[M+Na]+

738.43166

270.6

[M-H]-

714.43516

264.6

[M+NH4]+

733.47626

274.3

[M+K]+

754.40560

270.5

[M+H-H2O]+

698.43970

257.2

[M+HCOO]-

760.44064

263.4

[M+CH3COO]-

774.45629

278.6

[M+Na-2H]-

736.41711

247.8

[M]+

715.44189

263.0

[M]-

715.44299

263.0

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

Ps(13:0/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe