PubChemLite - 57459-42-4 (C21H26O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]3([C@@H]1CCC(=C)[C@H]3CC(=C)C4=COC=C4)C(=O)OC2

InChI

InChI=1S/C21H26O3/c1-14-5-6-18-20(3)8-4-9-21(18,19(22)24-13-20)17(14)11-15(2)16-7-10-23-12-16/h7,10,12,17-18H,1-2,4-6,8-9,11,13H2,3H3/t17-,18-,20+,21-/m1/s1

InChIKey

KRQYBYJLACDKBF-RMVXJAJNSA-N

Compound name

(1R,2R,6R,7R)-2-[2-(furan-3-yl)prop-2-enyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one

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]+	327.19548	178.0
[M+Na]+	349.17742	182.5
[M-H]-	325.18092	186.3
[M+NH4]+	344.22202	196.2
[M+K]+	365.15136	179.7
[M+H-H2O]+	309.18546	171.1
[M+HCOO]-	371.18640	189.0
[M+CH3COO]-	385.20205	187.7
[M+Na-2H]-	347.16287	178.6
[M]+	326.18765	173.3
[M]-	326.18875	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.19548

178.0

[M+Na]+

349.17742

182.5

[M-H]-

325.18092

186.3

[M+NH4]+

344.22202

196.2

[M+K]+

365.15136

179.7

[M+H-H2O]+

309.18546

171.1

[M+HCOO]-

371.18640

189.0

[M+CH3COO]-

385.20205

187.7

[M+Na-2H]-

347.16287

178.6

[M]+

326.18765

173.3

[M]-

326.18875

173.3

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

57459-42-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe