CID 91699505

Valerenol

Structural Information

Molecular Formula

C₁₅H₂₄O

SMILES

CC1CCC(C2=C(CCC12)C)/C=C(\C)/CO

InChI

InChI=1S/C15H24O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8,11,13-14,16H,4-7,9H2,1-3H3/b10-8+

InChIKey

KIQXKOUFPHTUQS-CSKARUKUSA-N

Compound name

(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-en-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 220.18271 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	221.18999	155.5
[M+Na]+	243.17193	161.0
[M-H]-	219.17543	157.8
[M+NH4]+	238.21653	176.6
[M+K]+	259.14587	157.0
[M+H-H2O]+	203.17997	150.6
[M+HCOO]-	265.18091	172.1
[M+CH3COO]-	279.19656	190.1
[M+Na-2H]-	241.15738	154.4
[M]+	220.18216	151.9
[M]-	220.18326	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe