CID 3067272

81072-22-2

Structural Information

Molecular Formula
C32H47NO8
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)CNC(=O)CCCCC(=O)OC
InChI
InChI=1S/C32H47NO8/c1-30-13-10-22(41-29(37)18-33-26(34)6-4-5-7-27(35)39-3)17-21(30)8-9-25-24(30)11-14-31(2)23(12-15-32(25,31)38)20-16-28(36)40-19-20/h16,21-25,38H,4-15,17-19H2,1-3H3,(H,33,34)/t21-,22+,23-,24+,25-,30+,31-,32?/m1/s1
InChIKey
MOUNCCKDEBNFDK-NGLLPRLISA-N
Compound name
methyl 6-[[2-[[(3S,5R,8R,9S,10S,13R,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]oxy]-2-oxoethyl]amino]-6-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.33014 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.33742 235.0
[M+Na]+ 596.31936 235.8
[M+NH4]+ 591.36396 242.1
[M+K]+ 612.29330 230.9
[M-H]- 572.32286 235.3
[M+Na-2H]- 594.30481 232.6
[M]+ 573.32959 234.8
[M]- 573.33069 234.8
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.