CID 44418781

Neridienone b

Structural Information

Molecular Formula
C21H28O4
SMILES
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC(=O)[C@]4([C@H]3CC[C@@H]4[C@@H](CO)O)C
InChI
InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1
InChIKey
NCBLKWGLSQARQJ-BJSXQCTJSA-N
Compound name
(8R,9S,10R,13S,14S,17S)-17-[(1S)-1,2-dihydroxyethyl]-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

344.19876 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 183.4
[M+Na]+ 367.18798 189.1
[M-H]- 343.19148 185.5
[M+NH4]+ 362.23258 204.1
[M+K]+ 383.16192 183.4
[M+H-H2O]+ 327.19602 178.1
[M+HCOO]- 389.19696 191.7
[M+CH3COO]- 403.21261 210.6
[M+Na-2H]- 365.17343 182.9
[M]+ 344.19821 178.5
[M]- 344.19931 178.5
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.