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 204.1
[M+Na]+ 454.25640 207.2
[M-H]- 430.25990 209.6
[M+NH4]+ 449.30100 223.1
[M+K]+ 470.23034 202.9
[M+H-H2O]+ 414.26444 198.7
[M+HCOO]- 476.26538 209.9
[M+CH3COO]- 490.28103 210.6
[M+Na-2H]- 452.24185 200.7
[M]+ 431.26663 197.5
[M]- 431.26773 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.