CID 484420

84104-89-2

Structural Information

Molecular Formula
C20H29NO3
SMILES
CC(C)C1=C2CC[C@@H]3[C@@](C2=CC(=C1O)[N+](=O)[O-])(CCCC3(C)C)C
InChI
InChI=1S/C20H29NO3/c1-12(2)17-13-7-8-16-19(3,4)9-6-10-20(16,5)14(13)11-15(18(17)22)21(23)24/h11-12,16,22H,6-10H2,1-5H3/t16-,20+/m0/s1
InChIKey
ZVJWPUYUNZNFGL-OXJNMPFZSA-N
Compound name
(4bS,8aS)-4b,8,8-trimethyl-3-nitro-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.21475 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.22203 178.2
[M+Na]+ 354.20397 183.5
[M-H]- 330.20747 181.3
[M+NH4]+ 349.24857 196.9
[M+K]+ 370.17791 175.8
[M+H-H2O]+ 314.21201 176.9
[M+HCOO]- 376.21295 191.2
[M+CH3COO]- 390.22860 207.6
[M+Na-2H]- 352.18942 181.6
[M]+ 331.21420 174.2
[M]- 331.21530 174.2
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.