PubChemLite - Ps(o-16:0/20:2(11z,14z)) (C42H80NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H80NO9P/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/h11,13,17,19,39-40H,3-10,12,14-16,18,20-38,43H2,1-2H3,(H,45,46)(H,47,48)/b13-11-,19-17-/t39-,40+/m1/s1

InChIKey

BUDOPGQIGPTIKK-JYANRWDTSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-hexadecoxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]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]+	774.56435	283.2
[M+Na]+	796.54629	285.1
[M-H]-	772.54979	275.5
[M+NH4]+	791.59089	287.8
[M+K]+	812.52023	287.6
[M+H-H2O]+	756.55433	272.4
[M+HCOO]-	818.55527	278.8
[M+CH3COO]-	832.57092	291.9
[M+Na-2H]-	794.53174	261.1
[M]+	773.55652	279.4
[M]-	773.55762	279.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.56435

283.2

[M+Na]+

796.54629

285.1

[M-H]-

772.54979

275.5

[M+NH4]+

791.59089

287.8

[M+K]+

812.52023

287.6

[M+H-H2O]+

756.55433

272.4

[M+HCOO]-

818.55527

278.8

[M+CH3COO]-

832.57092

291.9

[M+Na-2H]-

794.53174

261.1

[M]+

773.55652

279.4

[M]-

773.55762

279.4

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

Ps(o-16:0/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe