CID 461808

Nsc 2965

Structural Information

Molecular Formula
C21H30O4
SMILES
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2OO)(C)C(=O)OC)C
InChI
InChI=1S/C21H30O4/c1-13(2)14-7-8-16-15(11-14)17(25-23)12-18-20(16,3)9-6-10-21(18,4)19(22)24-5/h7-8,11,13,17-18,23H,6,9-10,12H2,1-5H3
InChIKey
CKEKAVJCRAMJMN-UHFFFAOYSA-N
Compound name
methyl 9-hydroperoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.221696 183.6
[M+Na]+ 369.203638 189.2
[M-H]- 345.207144 186.5
[M+NH4]+ 364.248243 202.4
[M+K]+ 385.177578 186.4
[M+H-H2O]+ 329.211680 177.5
[M+HCOO]- 391.212621 195.0
[M+CH3COO]- 405.228271 214.0
[M+Na-2H]- 367.189086 184.8
[M]+ 346.21387142 183.6
[M]- 346.21496858 183.6
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.