CID 461034

Cyanthiwigin u

Structural Information

Molecular Formula
C20H30O2
SMILES
CC(C)C1=CC(=O)[C@@]2([C@H]1[C@H]3CC[C@](C=C[C@@]3(CC2)C)(C)O)C
InChI
InChI=1S/C20H30O2/c1-13(2)14-12-16(21)20(5)11-9-18(3)8-10-19(4,22)7-6-15(18)17(14)20/h8,10,12-13,15,17,22H,6-7,9,11H2,1-5H3/t15-,17-,18-,19+,20-/m1/s1
InChIKey
XIHVWXFBGJURKU-RACLHMPKSA-N
Compound name
(3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

302.22458 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 171.4
[M+Na]+ 325.21380 177.8
[M-H]- 301.21730 176.4
[M+NH4]+ 320.25840 194.5
[M+K]+ 341.18774 174.7
[M+H-H2O]+ 285.22184 167.7
[M+HCOO]- 347.22278 184.3
[M+CH3COO]- 361.23843 206.3
[M+Na-2H]- 323.19925 172.4
[M]+ 302.22403 166.8
[M]- 302.22513 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.