CID 61585

Celestolide

Structural Information

Molecular Formula
C17H24O
SMILES
CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C
InChI
InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
InChIKey
IKTHMQYJOWTSJO-UHFFFAOYSA-N
Compound name
1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

22
References

3359
Patents

244.18271 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.189986 158.3
[M+Na]+ 267.171928 167.0
[M-H]- 243.175434 163.3
[M+NH4]+ 262.216533 181.6
[M+K]+ 283.145868 163.7
[M+H-H2O]+ 227.179970 154.4
[M+HCOO]- 289.180911 177.3
[M+CH3COO]- 303.196561 197.9
[M+Na-2H]- 265.157376 161.0
[M]+ 244.18216142 160.2
[M]- 244.18325858 160.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe