PubChemLite - (e)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate (C20H42O7P2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)CCCC(C)CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C

InChI

InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+

InChIKey

ITPLBNCCPZSWEU-HMMYKYKNSA-N

Compound name

phosphono [(E)-3,7,11,15-tetramethylhexadec-2-enyl] hydrogen 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]+	457.24785	206.1
[M+Na]+	479.22979	208.7
[M-H]-	455.23329	203.6
[M+NH4]+	474.27439	210.7
[M+K]+	495.20373	205.4
[M+H-H2O]+	439.23783	189.3
[M+HCOO]-	501.23877	211.3
[M+CH3COO]-	515.25442	230.1
[M+Na-2H]-	477.21524	191.0
[M]+	456.24002	202.8
[M]-	456.24112	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.24785

206.1

[M+Na]+

479.22979

208.7

[M-H]-

455.23329

203.6

[M+NH4]+

474.27439

210.7

[M+K]+

495.20373

205.4

[M+H-H2O]+

439.23783

189.3

[M+HCOO]-

501.23877

211.3

[M+CH3COO]-

515.25442

230.1

[M+Na-2H]-

477.21524

191.0

[M]+

456.24002

202.8

[M]-

456.24112

202.8

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

(e)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe