CID 42608173

(+)-armillarin

Structural Information

Molecular Formula
C15H22O3
SMILES
C[C@]12C[C@H]([C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)O)O
InChI
InChI=1S/C15H22O3/c1-13(2)5-9-4-10(8-16)15(18)12(17)7-14(15,3)11(9)6-13/h4,8-9,11-12,17-18H,5-7H2,1-3H3/t9-,11+,12-,14-,15+/m1/s1
InChIKey
MCWLAYGPZHYFKK-IUBWNAFWSA-N
Compound name
(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 159.2
[M+Na]+ 273.14611 167.4
[M-H]- 249.14961 162.6
[M+NH4]+ 268.19071 178.9
[M+K]+ 289.12005 165.5
[M+H-H2O]+ 233.15415 153.1
[M+HCOO]- 295.15509 173.5
[M+CH3COO]- 309.17074 194.9
[M+Na-2H]- 271.13156 163.1
[M]+ 250.15634 167.6
[M]- 250.15744 167.6
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

No patent data available for this compound.