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]+ 347.22170 183.6
[M+Na]+ 369.20364 189.2
[M-H]- 345.20714 186.5
[M+NH4]+ 364.24824 202.4
[M+K]+ 385.17758 186.4
[M+H-H2O]+ 329.21168 177.5
[M+HCOO]- 391.21262 195.0
[M+CH3COO]- 405.22827 214.0
[M+Na-2H]- 367.18909 184.8
[M]+ 346.21387 183.6
[M]- 346.21497 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.