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]+ 432.274456 204.1
[M+Na]+ 454.256398 207.2
[M-H]- 430.259904 209.6
[M+NH4]+ 449.301003 223.1
[M+K]+ 470.230338 202.9
[M+H-H2O]+ 414.264440 198.7
[M+HCOO]- 476.265381 209.9
[M+CH3COO]- 490.281031 210.6
[M+Na-2H]- 452.241846 200.7
[M]+ 431.26663142 197.5
[M]- 431.26772858 197.5
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.