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]+ 592.34804 237.1
[M+Na]+ 614.32998 233.0
[M-H]- 590.33348 237.1
[M+NH4]+ 609.37458 246.6
[M+K]+ 630.30392 233.4
[M+H-H2O]+ 574.33802 235.3
[M+HCOO]- 636.33896 232.1
[M+CH3COO]- 650.35461 255.9
[M+Na-2H]- 612.31543 228.8
[M]+ 591.34021 231.3
[M]- 591.34131 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.