CID 3067277

81072-28-8

Structural Information

Molecular Formula
C31H47NO10
SMILES
CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)OC(=O)CN=CC(C(C(C(CO)O)O)O)O
InChI
InChI=1S/C31H47NO10/c1-29-8-5-19(42-26(37)14-32-13-23(34)27(38)28(39)24(35)15-33)12-18(29)3-4-22-21(29)6-9-30(2)20(7-10-31(22,30)40)17-11-25(36)41-16-17/h11,13,18-24,27-28,33-35,38-40H,3-10,12,14-16H2,1-2H3
InChIKey
SCMYLIWDCTWJJB-UHFFFAOYSA-N
Compound name
[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-(2,3,4,5,6-pentahydroxyhexylideneamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.32 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.32728 230.9
[M+Na]+ 616.30922 228.0
[M+NH4]+ 611.35382 235.7
[M+K]+ 632.28316 227.6
[M-H]- 592.31272 228.2
[M+Na-2H]- 614.29467 226.1
[M]+ 593.31945 228.9
[M]- 593.32055 228.9
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.