PubChemLite - All-trans-heptaprenyl diphosphate (C35H60O7P2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/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

InChI

InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+

InChIKey

LSJLEXWXRKTZAJ-YUIIPXGZSA-N

Compound name

[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl] 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]+	655.38868	243.7
[M+Na]+	677.37062	248.7
[M-H]-	653.37412	244.8
[M+NH4]+	672.41522	254.7
[M+K]+	693.34456	250.4
[M+H-H2O]+	637.37866	227.4
[M+HCOO]-	699.37960	240.7
[M+CH3COO]-	713.39525	265.4
[M+Na-2H]-	675.35607	227.4
[M]+	654.38085	240.8
[M]-	654.38195	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.38868

243.7

[M+Na]+

677.37062

248.7

[M-H]-

653.37412

244.8

[M+NH4]+

672.41522

254.7

[M+K]+

693.34456

250.4

[M+H-H2O]+

637.37866

227.4

[M+HCOO]-

699.37960

240.7

[M+CH3COO]-

713.39525

265.4

[M+Na-2H]-

675.35607

227.4

[M]+

654.38085

240.8

[M]-

654.38195

240.8

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

All-trans-heptaprenyl diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe