PubChemLite - Octaprenyl diphosphate (C40H68O7P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+

InChIKey

IKKLDISSULFFQO-DJMILUHSSA-N

Compound name

[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono 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]+	723.45131	256.9
[M+Na]+	745.43325	262.1
[M-H]-	721.43675	258.4
[M+NH4]+	740.47785	269.7
[M+K]+	761.40719	266.0
[M+H-H2O]+	705.44129	240.7
[M+HCOO]-	767.44223	250.4
[M+CH3COO]-	781.45788	278.1
[M+Na-2H]-	743.41870	239.9
[M]+	722.44348	254.8
[M]-	722.44458	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.45131

256.9

[M+Na]+

745.43325

262.1

[M-H]-

721.43675

258.4

[M+NH4]+

740.47785

269.7

[M+K]+

761.40719

266.0

[M+H-H2O]+

705.44129

240.7

[M+HCOO]-

767.44223

250.4

[M+CH3COO]-

781.45788

278.1

[M+Na-2H]-

743.41870

239.9

[M]+

722.44348

254.8

[M]-

722.44458

254.8

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

Octaprenyl diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe