PubChemLite - Ps(22:4(7z,10z,13z,16z)/22:4(7z,10z,13z,16z)) (C50H82NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,46-47H,3-10,15-16,21-22,27-28,33-45,51H2,1-2H3,(H,54,55)(H,56,57)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t46-,47+/m1/s1

InChIKey

ZSNSYIKKJVPKSL-NEPPKNBOSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2,3-bis[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy]propoxy]-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]+	888.57488	297.9
[M+Na]+	910.55682	302.7
[M-H]-	886.56032	295.2
[M+NH4]+	905.60142	307.1
[M+K]+	926.53076	305.7
[M+H-H2O]+	870.56486	287.6
[M+HCOO]-	932.56580	293.9
[M+CH3COO]-	946.58145	306.8
[M+Na-2H]-	908.54227	276.7
[M]+	887.56705	295.3
[M]-	887.56815	295.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

888.57488

297.9

[M+Na]+

910.55682

302.7

[M-H]-

886.56032

295.2

[M+NH4]+

905.60142

307.1

[M+K]+

926.53076

305.7

[M+H-H2O]+

870.56486

287.6

[M+HCOO]-

932.56580

293.9

[M+CH3COO]-

946.58145

306.8

[M+Na-2H]-

908.54227

276.7

[M]+

887.56705

295.3

[M]-

887.56815

295.3

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

Ps(22:4(7z,10z,13z,16z)/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe