CID 12309791

Etioline

Structural Information

Molecular Formula
C27H43NO2
SMILES
C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O
InChI
InChI=1S/C27H43NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,24-25,29-30H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,24+,25-,26-,27-/m0/s1
InChIKey
JMSRDKIFVZVAMX-AGQBKMEESA-N
Compound name
(3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

324
Patents

413.32938 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.33666 208.7
[M+Na]+ 436.31860 210.6
[M-H]- 412.32210 210.9
[M+NH4]+ 431.36320 224.8
[M+K]+ 452.29254 203.6
[M+H-H2O]+ 396.32664 199.9
[M+HCOO]- 458.32758 209.8
[M+CH3COO]- 472.34323 213.4
[M+Na-2H]- 434.30405 202.3
[M]+ 413.32883 198.0
[M]- 413.32993 198.0
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

patents stripe