PubChemLite - Ps(p-16:0/16:1(9z)) (C38H72NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H72NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45-32-35(33-46-49(43,44)47-34-36(39)38(41)42)48-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,29,31,35-36H,3-13,15,17-28,30,32-34,39H2,1-2H3,(H,41,42)(H,43,44)/b16-14-,31-29-/t35-,36+/m1/s1

InChIKey

YOFHVFKXEMVJKH-ZEEBNHIGSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(Z)-hexadec-9-enoyl]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]+	718.50173	270.4
[M+Na]+	740.48367	273.0
[M-H]-	716.48717	264.3
[M+NH4]+	735.52827	275.1
[M+K]+	756.45761	273.9
[M+H-H2O]+	700.49171	260.0
[M+HCOO]-	762.49265	267.6
[M+CH3COO]-	776.50830	281.3
[M+Na-2H]-	738.46912	249.9
[M]+	717.49390	266.2
[M]-	717.49500	266.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.50173

270.4

[M+Na]+

740.48367

273.0

[M-H]-

716.48717

264.3

[M+NH4]+

735.52827

275.1

[M+K]+

756.45761

273.9

[M+H-H2O]+

700.49171

260.0

[M+HCOO]-

762.49265

267.6

[M+CH3COO]-

776.50830

281.3

[M+Na-2H]-

738.46912

249.9

[M]+

717.49390

266.2

[M]-

717.49500

266.2

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

Ps(p-16:0/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe