PubChemLite - Pe(p-16:0/16:1(9z)) (C37H72NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,29,32,36H,3-13,15,17-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b16-14-,32-29-/t36-/m1/s1

InChIKey

QXSTVVHZCWJIBU-LSHIAAAISA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (Z)-hexadec-9-enoate

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]+	674.51192	265.8
[M+Na]+	696.49386	269.7
[M+NH4]+	691.53846	269.5
[M+K]+	712.46780	269.1
[M-H]-	672.49736	255.2
[M+Na-2H]-	694.47931	265.9
[M]+	673.50409	264.1
[M]-	673.50519	264.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

674.51192

265.8

[M+Na]+

696.49386

269.7

[M+NH4]+

691.53846

269.5

[M+K]+

712.46780

269.1

[M-H]-

672.49736

255.2

[M+Na-2H]-

694.47931

265.9

[M]+

673.50409

264.1

[M]-

673.50519

264.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe