CID 213508

Solafilidine

Structural Information

Molecular Formula
C29H47NO5
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)OC(=O)C)O
InChI
InChI=1S/C29H47NO5/c1-15-12-23(33)26(30-14-15)16(2)25-24(35-17(3)31)13-21-18-6-7-20-27(34)22(32)9-11-28(20,4)19(18)8-10-29(21,25)5/h15-16,18-26,30,32-33H,6-14H2,1-5H3/t15-,16+,18-,19+,20+,21+,22+,23+,24-,25+,26-,28-,29+/m1/s1
InChIKey
KOJVZJIMHQWOHG-ISWQCNFUSA-N
Compound name
[(3S,5R,8R,9S,10R,13S,14S,16R,17R)-3-hydroxy-17-[(1S)-1-[(2R,3S,5R)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.34543 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.35271 223.6
[M+Na]+ 512.33465 223.6
[M-H]- 488.33815 223.6
[M+NH4]+ 507.37925 235.8
[M+K]+ 528.30859 218.1
[M+H-H2O]+ 472.34269 216.9
[M+HCOO]- 534.34363 219.0
[M+CH3COO]- 548.35928 239.8
[M+Na-2H]- 510.32010 213.7
[M]+ 489.34488 212.5
[M]- 489.34598 212.5
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.