PubChemLite - Presqualene monophosphate (C30H51O4P)

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)O)/C)/C)C

InChI

InChI=1S/C30H51O4P/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-34-35(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,(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1

InChIKey

GPKFJNOMPPCLGX-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 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]+	507.35978	223.3
[M+Na]+	529.34172	225.7
[M+NH4]+	524.38632	225.6
[M+K]+	545.31566	223.8
[M-H]-	505.34522	216.5
[M+Na-2H]-	527.32717	226.7
[M]+	506.35195	221.5
[M]-	506.35305	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.35978

223.3

[M+Na]+

529.34172

225.7

[M+NH4]+

524.38632

225.6

[M+K]+

545.31566

223.8

[M-H]-

505.34522

216.5

[M+Na-2H]-

527.32717

226.7

[M]+

506.35195

221.5

[M]-

506.35305

221.5

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

Presqualene monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe