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 255.4
[M+Na]+ 675.44422 255.0
[M-H]- 651.44772 252.9
[M+NH4]+ 670.48882 263.6
[M+K]+ 691.41816 253.6
[M+H-H2O]+ 635.45226 253.2
[M+HCOO]- 697.45320 243.5
[M+CH3COO]- 711.46885 267.8
[M+Na-2H]- 673.42967 249.9
[M]+ 652.45445 252.3
[M]- 652.45555 252.3
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.