CID 3033000

42716-79-0

Structural Information

Molecular Formula
C25H37NO5
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)CN
InChI
InChI=1S/C25H37NO5/c1-23-8-5-17(31-22(28)13-26)12-16(23)3-4-20-19(23)6-9-24(2)18(7-10-25(20,24)29)15-11-21(27)30-14-15/h11,16-20,29H,3-10,12-14,26H2,1-2H3/t16-,17+,18-,19+,20-,23+,24-,25+/m1/s1
InChIKey
GKESBSNPZBLULA-JMVRGBSFSA-N
Compound name
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.26718 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.27446 203.9
[M+Na]+ 454.25640 208.2
[M+NH4]+ 449.30100 214.8
[M+K]+ 470.23034 201.8
[M-H]- 430.25990 206.9
[M+Na-2H]- 452.24185 204.2
[M]+ 431.26663 205.3
[M]- 431.26773 205.3
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.