CID 15599842

(-)-obtusadiene

Structural Information

Molecular Formula
C15H21BrO
SMILES
CC1=CC[C@@]2(C=C1)C(=C)C[C@@H]([C@@H](C2(C)C)Br)O
InChI
InChI=1S/C15H21BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5-7,12-13,17H,2,8-9H2,1,3-4H3/t12-,13-,15-/m0/s1
InChIKey
ITZMWVKTANMHQA-YDHLFZDLSA-N
Compound name
(3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

296.07758 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08486 159.0
[M+Na]+ 319.06680 170.1
[M-H]- 295.07030 166.2
[M+NH4]+ 314.11140 182.2
[M+K]+ 335.04074 157.9
[M+H-H2O]+ 279.07484 160.7
[M+HCOO]- 341.07578 174.0
[M+CH3COO]- 355.09143 198.6
[M+Na-2H]- 317.05225 163.4
[M]+ 296.07703 173.8
[M]- 296.07813 173.8
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