PubChemLite - Cerp(d18:1/12:0) (C30H60NO6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC)O

InChI

InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1

InChIKey

KXEMZGPJXBKYJP-VARSQMIESA-N

Compound name

[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen phosphate

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]+	562.42311	241.9
[M+Na]+	584.40505	244.9
[M-H]-	560.40855	234.0
[M+NH4]+	579.44965	241.1
[M+K]+	600.37899	243.5
[M+H-H2O]+	544.41309	230.6
[M+HCOO]-	606.41403	242.3
[M+CH3COO]-	620.42968	253.4
[M+Na-2H]-	582.39050	223.6
[M]+	561.41528	235.5
[M]-	561.41638	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.42311

241.9

[M+Na]+

584.40505

244.9

[M-H]-

560.40855

234.0

[M+NH4]+

579.44965

241.1

[M+K]+

600.37899

243.5

[M+H-H2O]+

544.41309

230.6

[M+HCOO]-

606.41403

242.3

[M+CH3COO]-

620.42968

253.4

[M+Na-2H]-

582.39050

223.6

[M]+

561.41528

235.5

[M]-

561.41638

235.5

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

Cerp(d18:1/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe