PubChemLite - Pe(p-16:0/20:5(5z,8z,11z,14z,17z)) (C41H72NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,36,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b7-5-,13-11-,19-17-,22-21-,28-26-,36-33-/t40-/m1/s1

InChIKey

RLLOITCRNQRGJD-DFAKUSJGSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	722.51192	271.1
[M+Na]+	744.49386	276.1
[M-H]-	720.49736	262.6
[M+NH4]+	739.53846	274.4
[M+K]+	760.46780	275.8
[M+H-H2O]+	704.50190	260.3
[M+HCOO]-	766.50284	276.5
[M+CH3COO]-	780.51849	282.6
[M+Na-2H]-	742.47931	251.1
[M]+	721.50409	265.9
[M]-	721.50519	265.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.51192

271.1

[M+Na]+

744.49386

276.1

[M-H]-

720.49736

262.6

[M+NH4]+

739.53846

274.4

[M+K]+

760.46780

275.8

[M+H-H2O]+

704.50190

260.3

[M+HCOO]-

766.50284

276.5

[M+CH3COO]-

780.51849

282.6

[M+Na-2H]-

742.47931

251.1

[M]+

721.50409

265.9

[M]-

721.50519

265.9

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

Pe(p-16:0/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe