CID 6440942

Valerenal

Structural Information

Molecular Formula
C15H22O
SMILES
C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C=O
InChI
InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+/t11-,13+,14-/m1/s1
InChIKey
RJZWGDPBGWGJNU-MTXIQXFFSA-N
Compound name
(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

119
Patents

218.16707 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.174346 153.3
[M+Na]+ 241.156288 159.6
[M-H]- 217.159794 157.2
[M+NH4]+ 236.200893 175.2
[M+K]+ 257.130228 155.9
[M+H-H2O]+ 201.164330 148.2
[M+HCOO]- 263.165271 171.7
[M+CH3COO]- 277.180921 191.8
[M+Na-2H]- 239.141736 152.8
[M]+ 218.16652142 150.9
[M]- 218.16761858 150.9
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.