CID 14807338

3-hydroxy-17-[(e)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-9-carbaldehyde

Structural Information

Molecular Formula
C36H58O9
SMILES
CC(C/C=C/C(C)(C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C=O)C)C
InChI
InChI=1S/C36H58O9/c1-20(9-8-13-32(2,3)43)21-12-14-35(7)30-24(44-31-29(42)28(41)27(40)25(18-37)45-31)17-23-22(10-11-26(39)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+
InChIKey
BOHOBTRHAFBJOW-MDWZMJQESA-N
Compound name
3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

634.4081 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.41538 250.9
[M+Na]+ 657.39732 251.4
[M-H]- 633.40082 248.8
[M+NH4]+ 652.44192 259.6
[M+K]+ 673.37126 249.1
[M+H-H2O]+ 617.40536 248.1
[M+HCOO]- 679.40630 241.0
[M+CH3COO]- 693.42195 262.7
[M+Na-2H]- 655.38277 246.8
[M]+ 634.40755 247.7
[M]- 634.40865 247.7
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.