PubChemLite - Pr alcohol (C15H18O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@@H]2[C@@H](O2)C3=CC(=O)C4(CC13C)[C@@](O4)(C)C=O)O

InChI

InChI=1S/C15H18O5/c1-7-10(18)12-11(19-12)8-4-9(17)15(5-13(7,8)2)14(3,6-16)20-15/h4,6-7,10-12,18H,5H2,1-3H3/t7-,10+,11-,12+,13?,14+,15?/m0/s1

InChIKey

JEEVPUIUWRQPCU-ZBEIYLNJSA-N

Compound name

(1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde

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]+	279.12270	173.8
[M+Na]+	301.10464	183.9
[M-H]-	277.10814	181.7
[M+NH4]+	296.14924	183.6
[M+K]+	317.07858	186.4
[M+H-H2O]+	261.11268	170.6
[M+HCOO]-	323.11362	182.1
[M+CH3COO]-	337.12927	209.0
[M+Na-2H]-	299.09009	178.8
[M]+	278.11487	182.2
[M]-	278.11597	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

279.12270

173.8

[M+Na]+

301.10464

183.9

[M-H]-

277.10814

181.7

[M+NH4]+

296.14924

183.6

[M+K]+

317.07858

186.4

[M+H-H2O]+

261.11268

170.6

[M+HCOO]-

323.11362

182.1

[M+CH3COO]-

337.12927

209.0

[M+Na-2H]-

299.09009

178.8

[M]+

278.11487

182.2

[M]-

278.11597

182.2

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

Pr alcohol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe