CID 3067279

81072-30-2

Structural Information

Molecular Formula
C32H49NO9
SMILES
CC(C(C(C(C=NC(C)C(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)C)O)O)O)O
InChI
InChI=1S/C32H49NO9/c1-17(33-15-25(35)28(38)27(37)18(2)34)29(39)42-21-7-10-30(3)20(14-21)5-6-24-23(30)8-11-31(4)22(9-12-32(24,31)40)19-13-26(36)41-16-19/h13,15,17-18,20-25,27-28,34-35,37-38,40H,5-12,14,16H2,1-4H3
InChIKey
ONLWCNPBMWHHCU-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-tetrahydroxyhexylideneamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.34076 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.348036 237.1
[M+Na]+ 614.329978 233.0
[M-H]- 590.333484 237.1
[M+NH4]+ 609.374583 246.6
[M+K]+ 630.303918 233.4
[M+H-H2O]+ 574.338020 235.3
[M+HCOO]- 636.338961 232.1
[M+CH3COO]- 650.354611 255.9
[M+Na-2H]- 612.315426 228.8
[M]+ 591.34021142 231.3
[M]- 591.34130858 231.3
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.