CID 85237385

2-[[3,12-dihydroxy-17-(2-methoxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C37H64O9
SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC)C
InChI
InChI=1S/C37H64O9/c1-20(2)11-10-14-37(8,44-9)21-12-16-35(6)27(21)22(39)17-25-34(5)15-13-26(40)33(3,4)31(34)23(18-36(25,35)7)45-32-30(43)29(42)28(41)24(19-38)46-32/h11,21-32,38-43H,10,12-19H2,1-9H3
InChIKey
WTSNEXSNFSFTFK-UHFFFAOYSA-N
Compound name
2-[[3,12-dihydroxy-17-(2-methoxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

652.455 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.46228 245.6
[M+Na]+ 675.44422 246.0
[M+NH4]+ 670.48882 252.5
[M+K]+ 691.41816 239.8
[M-H]- 651.44772 244.1
[M+Na-2H]- 673.42967 241.9
[M]+ 652.45445 245.2
[M]- 652.45555 245.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.