CID 21117867

Ns00056836

Structural Information

Molecular Formula
C16H28O
SMILES
C[C@H]1CCC(C2C1C(C(CC2)C)CC=O)(C)C
InChI
InChI=1S/C16H28O/c1-11-5-6-14-15(13(11)8-10-17)12(2)7-9-16(14,3)4/h10-15H,5-9H2,1-4H3/t11?,12-,13?,14?,15?/m0/s1
InChIKey
XTGUSEZYTRNELO-KNXMPVSZSA-N
Compound name
2-[(8S)-2,5,5,8-tetramethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.21402 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.221296 157.4
[M+Na]+ 259.203238 163.0
[M-H]- 235.206744 160.9
[M+NH4]+ 254.247843 178.9
[M+K]+ 275.177178 159.9
[M+H-H2O]+ 219.211280 152.2
[M+HCOO]- 281.212221 172.5
[M+CH3COO]- 295.227871 197.1
[M+Na-2H]- 257.188686 158.5
[M]+ 236.21347142 153.8
[M]- 236.21456858 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.