PubChemLite - Pkooa-pc (C32H59NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)/C=C/C=O

InChI

InChI=1S/C32H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,30H,5-18,20,22-24,26-28H2,1-4H3/p+1/b21-19+/t30-/m1/s1

InChIKey

VZSPQCMFLSGTPO-UJOXVDDTSA-O

Compound name

2-[[(2R)-2-[(E)-5,8-dioxooct-6-enoyl]oxy-3-hexadecanoyloxypropoxy]-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]+	649.39491	254.5
[M+Na]+	671.37685	258.8
[M-H]-	647.38035	256.2
[M+NH4]+	666.42145	266.7
[M+K]+	687.35079	256.9
[M+H-H2O]+	631.38489	241.7
[M+HCOO]-	693.38583	262.4
[M+CH3COO]-	707.40148	262.6
[M+Na-2H]-	669.36230	238.4
[M]+	648.38708	253.6
[M]-	648.38818	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.39491

254.5

[M+Na]+

671.37685

258.8

[M-H]-

647.38035

256.2

[M+NH4]+

666.42145

266.7

[M+K]+

687.35079

256.9

[M+H-H2O]+

631.38489

241.7

[M+HCOO]-

693.38583

262.4

[M+CH3COO]-

707.40148

262.6

[M+Na-2H]-

669.36230

238.4

[M]+

648.38708

253.6

[M]-

648.38818

253.6

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

Pkooa-pc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe