PubChemLite - Ps(p-16:0/20:5(5z,8z,11z,14z,17z)) (C42H72NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H72NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,35,39-40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,19-17-,22-21-,28-26-,35-33-/t39-,40+/m1/s1

InChIKey

RSBNBTAGNMMFRQ-SDKIDOJOSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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]+	766.50173	275.1
[M+Na]+	788.48367	279.5
[M-H]-	764.48717	270.9
[M+NH4]+	783.52827	281.1
[M+K]+	804.45761	280.2
[M+H-H2O]+	748.49171	264.6
[M+HCOO]-	810.49265	274.2
[M+CH3COO]-	824.50830	287.2
[M+Na-2H]-	786.46912	255.2
[M]+	765.49390	270.6
[M]-	765.49500	270.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

766.50173

275.1

[M+Na]+

788.48367

279.5

[M-H]-

764.48717

270.9

[M+NH4]+

783.52827

281.1

[M+K]+

804.45761

280.2

[M+H-H2O]+

748.49171

264.6

[M+HCOO]-

810.49265

274.2

[M+CH3COO]-

824.50830

287.2

[M+Na-2H]-

786.46912

255.2

[M]+

765.49390

270.6

[M]-

765.49500

270.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe