CID 461032

Cyanthiwigin b

Structural Information

Molecular Formula
C20H28O2
SMILES
CC1=CC[C@@]2(CC(=O)[C@]3([C@@H]([C@H]2CC1)C(=CC3=O)C(C)C)C)C
InChI
InChI=1S/C20H28O2/c1-12(2)14-10-16(21)20(5)17(22)11-19(4)9-8-13(3)6-7-15(19)18(14)20/h8,10,12,15,18H,6-7,9,11H2,1-5H3/t15-,18-,19-,20+/m1/s1
InChIKey
YMLNTLFXDUFSQM-XLNTUCKNSA-N
Compound name
(3aR,5aR,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydrocyclohepta[e]indene-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

300.20892 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 169.2
[M+Na]+ 323.19814 176.0
[M-H]- 299.20164 175.5
[M+NH4]+ 318.24274 191.4
[M+K]+ 339.17208 173.7
[M+H-H2O]+ 283.20618 165.5
[M+HCOO]- 345.20712 183.8
[M+CH3COO]- 359.22277 209.2
[M+Na-2H]- 321.18359 169.0
[M]+ 300.20837 165.6
[M]- 300.20947 165.6
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.