PubChemLite - Beta-santalol (C15H24O)

Structural Information

Molecular Formula

C₁₅H₂₄O

SMILES

C/C(=C/CC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)/CO

InChI

InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1

InChIKey

OJYKYCDSGQGTRJ-GQYWAMEOSA-N

Compound name

(Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol

Related CIDs

2D Structure

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	158.7
[M+Na]+	243.17193	164.8
[M-H]-	219.17543	159.6
[M+NH4]+	238.21653	183.8
[M+K]+	259.14587	160.2
[M+H-H2O]+	203.17997	155.2
[M+HCOO]-	265.18091	175.9
[M+CH3COO]-	279.19656	189.2
[M+Na-2H]-	241.15738	158.0
[M]+	220.18216	156.9
[M]-	220.18326	156.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

221.18999

158.7

[M+Na]+

243.17193

164.8

[M-H]-

219.17543

159.6

[M+NH4]+

238.21653

183.8

[M+K]+

259.14587

160.2

[M+H-H2O]+

203.17997

155.2

[M+HCOO]-

265.18091

175.9

[M+CH3COO]-

279.19656

189.2

[M+Na-2H]-

241.15738

158.0

[M]+

220.18216

156.9

[M]-

220.18326

156.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Beta-santalol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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