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 182.8
[M+Na]+ 368.21962 188.1
[M-H]- 344.22312 187.0
[M+NH4]+ 363.26422 201.6
[M+K]+ 384.19356 180.9
[M+H-H2O]+ 328.22766 180.9
[M+HCOO]- 390.22860 196.9
[M+CH3COO]- 404.24425 213.2
[M+Na-2H]- 366.20507 186.0
[M]+ 345.22985 180.9
[M]- 345.23095 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.