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 235.2
[M+Na]+ 596.31936 233.9
[M-H]- 572.32286 239.3
[M+NH4]+ 591.36396 247.7
[M+K]+ 612.29330 231.9
[M+H-H2O]+ 556.32740 230.3
[M+HCOO]- 618.32834 237.6
[M+CH3COO]- 632.34399 254.6
[M+Na-2H]- 594.30481 229.6
[M]+ 573.32959 233.3
[M]- 573.33069 233.3
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.