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
2
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

literature stripe

Patent stripe

patents stripe