PubChemLite - Ps(18:3(9z,12z,15z)/18:4(6z,9z,12z,15z)) (C42H68NO10P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/C42H68NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,24,26,38-39H,3-4,9-10,15-16,21-23,25,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,26-24-/t38-,39+/m1/s1

InChIKey

JBEYBPPTMJFTDB-RAUNXVJNSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]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]+	778.46535	275.4
[M+Na]+	800.44729	281.0
[M-H]-	776.45079	274.9
[M+NH4]+	795.49189	284.5
[M+K]+	816.42123	281.1
[M+H-H2O]+	760.45533	265.8
[M+HCOO]-	822.45627	273.7
[M+CH3COO]-	836.47192	287.2
[M+Na-2H]-	798.43274	256.6
[M]+	777.45752	271.7
[M]-	777.45862	271.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.46535

275.4

[M+Na]+

800.44729

281.0

[M-H]-

776.45079

274.9

[M+NH4]+

795.49189

284.5

[M+K]+

816.42123

281.1

[M+H-H2O]+

760.45533

265.8

[M+HCOO]-

822.45627

273.7

[M+CH3COO]-

836.47192

287.2

[M+Na-2H]-

798.43274

256.6

[M]+

777.45752

271.7

[M]-

777.45862

271.7

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

Ps(18:3(9z,12z,15z)/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe