CID 38417

3-methylcyclohexanonhelveticosid

Structural Information

Molecular Formula
C36H52O9
SMILES
CC1CCCC2(C1)O[C@@H]3C(O[C@H](CC3O2)O[C@H]4CC[C@@]5(C6CC[C@@]7([C@H](CC[C@@]7(C6CC[C@@]5(C4)O)O)C8=CC(=O)OC8)C)C=O)C
InChI
InChI=1S/C36H52O9/c1-21-5-4-10-35(17-21)44-28-16-30(42-22(2)31(28)45-35)43-24-6-12-33(20-37)26-7-11-32(3)25(23-15-29(38)41-19-23)9-14-36(32,40)27(26)8-13-34(33,39)18-24/h15,20-22,24-28,30-31,39-40H,4-14,16-19H2,1-3H3/t21?,22?,24-,25+,26?,27?,28?,30-,31+,32+,33-,34-,35?,36-/m0/s1
InChIKey
ZJYGZEAYKCYGPP-KXEPKUHUSA-N
Compound name
(3S,5S,10S,13R,14S,17R)-3-[(3aR,6R)-3',4-dimethylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.36115 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.36843 240.5
[M+Na]+ 651.35037 243.0
[M+NH4]+ 646.39497 252.0
[M+K]+ 667.32431 236.6
[M-H]- 627.35387 247.8
[M+Na-2H]- 649.33582 238.1
[M]+ 628.36060 243.2
[M]- 628.36170 243.2
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.