CID 168551

Deacetylsolaphyllidine

Structural Information

Molecular Formula
C27H45NO4
SMILES
C[C@@H]1C[C@@H]([C@@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5=O)O)C)C)O)O
InChI
InChI=1S/C27H45NO4/c1-14-11-22(31)24(28-13-14)15(2)23-21(30)12-19-16-5-6-18-25(32)20(29)8-10-26(18,3)17(16)7-9-27(19,23)4/h14-24,28-31H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19+,20+,21-,22+,23+,24+,26-,27+/m1/s1
InChIKey
PTLHVDMORFDUBF-BPKDJAQKSA-N
Compound name
(3S,5R,8R,9S,10R,13S,14S,16R,17R)-3,16-dihydroxy-17-[(1S)-1-[(2S,3S,5R)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.33487 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.34215 215.5
[M+Na]+ 470.32409 216.4
[M-H]- 446.32759 214.7
[M+NH4]+ 465.36869 229.1
[M+K]+ 486.29803 209.5
[M+H-H2O]+ 430.33213 208.9
[M+HCOO]- 492.33307 210.9
[M+CH3COO]- 506.34872 218.3
[M+Na-2H]- 468.30954 206.6
[M]+ 447.33432 202.1
[M]- 447.33542 202.1
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.