CID 9866663

Org 7797

Structural Information

Molecular Formula
C19H27NO2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2NC)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C19H27NO2/c1-19-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)16(19)10-17(22)18(19)20-2/h4,6,9,14-18,20-22H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1
InChIKey
PPPXYPPFQFAPMY-QKDSSNGWSA-N
Compound name
(8R,9S,13S,14S,16R,17R)-13-methyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

3
Patents

301.2042 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.21148 171.2
[M+Na]+ 324.19342 177.0
[M-H]- 300.19692 173.8
[M+NH4]+ 319.23802 191.9
[M+K]+ 340.16736 170.8
[M+H-H2O]+ 284.20146 165.5
[M+HCOO]- 346.20240 183.3
[M+CH3COO]- 360.21805 180.6
[M+Na-2H]- 322.17887 173.0
[M]+ 301.20365 165.2
[M]- 301.20475 165.2
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

patents stripe