PubChemLite - Peregrinol diphosphate (C20H38O8P2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)O)(CCCC2(C)C)C

InChI

InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)9-13-20(21)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/b15-10+/t16-,17+,19+,20-/m1/s1

InChIKey

BXBWAHVSCRSIHO-UEHSRLBXSA-N

Compound name

[(E)-5-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] 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]+	469.21148	209.3
[M+Na]+	491.19342	211.3
[M-H]-	467.19692	204.0
[M+NH4]+	486.23802	222.6
[M+K]+	507.16736	210.6
[M+H-H2O]+	451.20146	202.9
[M+HCOO]-	513.20240	224.3
[M+CH3COO]-	527.21805	226.7
[M+Na-2H]-	489.17887	209.9
[M]+	468.20365	210.5
[M]-	468.20475	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.21148

209.3

[M+Na]+

491.19342

211.3

[M-H]-

467.19692

204.0

[M+NH4]+

486.23802

222.6

[M+K]+

507.16736

210.6

[M+H-H2O]+

451.20146

202.9

[M+HCOO]-

513.20240

224.3

[M+CH3COO]-

527.21805

226.7

[M+Na-2H]-

489.17887

209.9

[M]+

468.20365

210.5

[M]-

468.20475

210.5

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

Peregrinol diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe