CID 10198387

(-)-valeranone

Structural Information

Molecular Formula
C15H26O
SMILES
CC(C)[C@@H]1CC[C@@]2(CCCC(=O)[C@@]2(C1)C)C
InChI
InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m1/s1
InChIKey
HDVXJTYHXDVWQO-SNPRPXQTSA-N
Compound name
(4aS,7R,8aR)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

924
Patents

222.19836 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.205636 153.8
[M+Na]+ 245.187578 158.7
[M-H]- 221.191084 157.2
[M+NH4]+ 240.232183 177.2
[M+K]+ 261.161518 156.5
[M+H-H2O]+ 205.195620 148.9
[M+HCOO]- 267.196561 168.2
[M+CH3COO]- 281.212211 192.3
[M+Na-2H]- 243.173026 156.5
[M]+ 222.19781142 148.8
[M]- 222.19890858 148.8
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