PubChemLite - Ps(16:0/18:4(6z,9z,12z,15z)) (C40H70NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,22,24,36-37H,3-4,6,8-10,12,14-16,19-21,23,25-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,18-17-,24-22-/t36-,37+/m1/s1

InChIKey

GBTDOFPMHJZFDM-MYKBXWOPSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-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]+	756.48103	273.4
[M+Na]+	778.46297	277.7
[M+NH4]+	773.50757	280.1
[M+K]+	794.43691	278.7
[M-H]-	754.46647	270.1
[M+Na-2H]-	776.44842	275.2
[M]+	755.47320	274.2
[M]-	755.47430	274.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

756.48103

273.4

[M+Na]+

778.46297

277.7

[M+NH4]+

773.50757

280.1

[M+K]+

794.43691

278.7

[M-H]-

754.46647

270.1

[M+Na-2H]-

776.44842

275.2

[M]+

755.47320

274.2

[M]-

755.47430

274.2

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

Ps(16:0/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe