PubChemLite - Presqualene diphosphate (C30H52O7P2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/[C@H]1[C@@H]([C@@]1(C)CC/C=C(\C)/CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)/C)/C)C

InChI

InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1

InChIKey

ATZKAUGGNMSCCY-VYCBRMPGSA-N

Compound name

[(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl 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]+	587.32613	231.0
[M+Na]+	609.30807	233.4
[M+NH4]+	604.35267	236.2
[M+K]+	625.28201	231.9
[M-H]-	585.31157	227.1
[M+Na-2H]-	607.29352	234.8
[M]+	586.31830	230.4
[M]-	586.31940	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.32613

231.0

[M+Na]+

609.30807

233.4

[M+NH4]+

604.35267

236.2

[M+K]+

625.28201

231.9

[M-H]-

585.31157

227.1

[M+Na-2H]-

607.29352

234.8

[M]+

586.31830

230.4

[M]-

586.31940

230.4

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

Presqualene diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe