CID 457196

2-{[(1s,2r,4as,8ar)-1,2,4a-trimethyl-5-methylidenedecahydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dione

Structural Information

Molecular Formula
C21H28O2
SMILES
C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC3=CC(=O)C=CC3=O)CCCC2=C)C
InChI
InChI=1S/C21H28O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,15,19H,1,5-7,10-11,13H2,2-4H3/t15-,19+,20-,21+/m1/s1
InChIKey
NXIFNLNXFPAWTO-QAJUQPOASA-N
Compound name
2-[[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.20892 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.21620 174.1
[M+Na]+ 335.19814 180.4
[M-H]- 311.20164 180.7
[M+NH4]+ 330.24274 193.9
[M+K]+ 351.17208 175.4
[M+H-H2O]+ 295.20618 167.2
[M+HCOO]- 357.20712 188.0
[M+CH3COO]- 371.22277 209.6
[M+Na-2H]- 333.18359 174.5
[M]+ 312.20837 169.0
[M]- 312.20947 169.0
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.