PubChemLite - Phodia-pc (C32H61NO11P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,28-29,34H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p+1/b23-22+/t28?,29-/m1/s1

InChIKey

URBBRAZIPCKXJD-ILCIKFISSA-O

Compound name

2-[[(2R)-2-[(E)-7-carboxy-5-hydroxyhept-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]+	667.40548	255.1
[M+Na]+	689.38742	256.6
[M-H]-	665.39092	257.1
[M+NH4]+	684.43202	264.5
[M+K]+	705.36136	255.7
[M+H-H2O]+	649.39546	240.5
[M+HCOO]-	711.39640	256.2
[M+CH3COO]-	725.41205	261.4
[M+Na-2H]-	687.37287	237.3
[M]+	666.39765	252.7
[M]-	666.39875	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.40548

255.1

[M+Na]+

689.38742

256.6

[M-H]-

665.39092

257.1

[M+NH4]+

684.43202

264.5

[M+K]+

705.36136

255.7

[M+H-H2O]+

649.39546

240.5

[M+HCOO]-

711.39640

256.2

[M+CH3COO]-

725.41205

261.4

[M+Na-2H]-

687.37287

237.3

[M]+

666.39765

252.7

[M]-

666.39875

252.7

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

Phodia-pc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe