PubChemLite - Ps(14:1(9z)/18:3(9z,12z,15z)) (C38H66NO10P)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=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/C38H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,34-35H,3-4,6,8-9,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5-,12-10-,13-11-,17-16-/t34-,35+/m1/s1

InChIKey

QIAADLLILDGRCR-JHJZYHDZSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]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]+	728.44972	267.9
[M+Na]+	750.43166	272.3
[M-H]-	726.43516	266.4
[M+NH4]+	745.47626	276.0
[M+K]+	766.40560	272.2
[M+H-H2O]+	710.43970	258.5
[M+HCOO]-	772.44064	265.2
[M+CH3COO]-	786.45629	280.1
[M+Na-2H]-	748.41711	249.2
[M]+	727.44189	264.3
[M]-	727.44299	264.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.44972

267.9

[M+Na]+

750.43166

272.3

[M-H]-

726.43516

266.4

[M+NH4]+

745.47626

276.0

[M+K]+

766.40560

272.2

[M+H-H2O]+

710.43970

258.5

[M+HCOO]-

772.44064

265.2

[M+CH3COO]-

786.45629

280.1

[M+Na-2H]-

748.41711

249.2

[M]+

727.44189

264.3

[M]-

727.44299

264.3

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

Ps(14:1(9z)/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe