CID 484411

84104-92-7

Structural Information

Molecular Formula
C21H31NO3
SMILES
CC(C)C1=C2CC[C@@H]3[C@@](C2=CC(=C1OC)[N+](=O)[O-])(CCCC3(C)C)C
InChI
InChI=1S/C21H31NO3/c1-13(2)18-14-8-9-17-20(3,4)10-7-11-21(17,5)15(14)12-16(22(23)24)19(18)25-6/h12-13,17H,7-11H2,1-6H3/t17-,21+/m0/s1
InChIKey
FFGJJJVQCGUENC-LAUBAEHRSA-N
Compound name
(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-6-nitro-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.2304 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.237676 182.8
[M+Na]+ 368.219618 188.1
[M-H]- 344.223124 187.0
[M+NH4]+ 363.264223 201.6
[M+K]+ 384.193558 180.9
[M+H-H2O]+ 328.227660 180.9
[M+HCOO]- 390.228601 196.9
[M+CH3COO]- 404.244251 213.2
[M+Na-2H]- 366.205066 186.0
[M]+ 345.22985142 180.9
[M]- 345.23094858 180.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.