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]+ 346.23768 183.8
[M+Na]+ 368.21962 196.0
[M+NH4]+ 363.26422 195.3
[M+K]+ 384.19356 187.4
[M-H]- 344.22312 188.2
[M+Na-2H]- 366.20507 188.8
[M]+ 345.22985 187.1
[M]- 345.23095 187.1
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.