PubChemLite - Pc(4:0/18:1(9z)) (C30H59NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C30H58NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(33)39-28(26-36-29(32)22-7-2)27-38-40(34,35)37-25-24-31(3,4)5/h14-15,28H,6-13,16-27H2,1-5H3/p+1/b15-14-/t28-/m1/s1

InChIKey

IMHOVHFGWLRYFW-KYEYSNFOSA-O

Compound name

2-[[(2R)-3-butanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	593.40508	246.8
[M+Na]+	615.38702	250.9
[M-H]-	591.39052	245.1
[M+NH4]+	610.43162	255.3
[M+K]+	631.36096	248.5
[M+H-H2O]+	575.39506	233.2
[M+HCOO]-	637.39600	256.8
[M+CH3COO]-	651.41165	254.9
[M+Na-2H]-	613.37247	230.6
[M]+	592.39725	244.7
[M]-	592.39835	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.40508

246.8

[M+Na]+

615.38702

250.9

[M-H]-

591.39052

245.1

[M+NH4]+

610.43162

255.3

[M+K]+

631.36096

248.5

[M+H-H2O]+

575.39506

233.2

[M+HCOO]-

637.39600

256.8

[M+CH3COO]-

651.41165

254.9

[M+Na-2H]-

613.37247

230.6

[M]+

592.39725

244.7

[M]-

592.39835

244.7

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

Pc(4:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe