PubChemLite - 1-decanoyl-2-oleoyl-sn-glycero-3-phosphocholine (C36H71NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C36H70NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-13-11-9-7-2/h17-18,34H,6-16,19-33H2,1-5H3/p+1/b18-17-/t34-/m1/s1

InChIKey

LHGRLARXULFYPW-RZCWWDNZSA-O

Compound name

2-[[(2R)-3-decanoyloxy-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]+	677.49904	267.4
[M+Na]+	699.48098	270.3
[M-H]-	675.48448	263.4
[M+NH4]+	694.52558	275.8
[M+K]+	715.45492	270.5
[M+H-H2O]+	659.48902	253.1
[M+HCOO]-	721.48996	274.9
[M+CH3COO]-	735.50561	271.4
[M+Na-2H]-	697.46643	248.6
[M]+	676.49121	265.4
[M]-	676.49231	265.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.49904

267.4

[M+Na]+

699.48098

270.3

[M-H]-

675.48448

263.4

[M+NH4]+

694.52558

275.8

[M+K]+

715.45492

270.5

[M+H-H2O]+

659.48902

253.1

[M+HCOO]-

721.48996

274.9

[M+CH3COO]-

735.50561

271.4

[M+Na-2H]-

697.46643

248.6

[M]+

676.49121

265.4

[M]-

676.49231

265.4

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

1-decanoyl-2-oleoyl-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe