CID 38418

4-methylcyclohexanonhelveticosid

Structural Information

Molecular Formula
C36H52O9
SMILES
CC1CCC2(CC1)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/c1-21-4-13-35(14-5-21)44-28-17-30(42-22(2)31(28)45-35)43-24-6-11-33(20-37)26-7-10-32(3)25(23-16-29(38)41-19-23)9-15-36(32,40)27(26)8-12-34(33,39)18-24/h16,20-22,24-28,30-31,39-40H,4-15,17-19H2,1-3H3/t21?,22?,24-,25+,26?,27?,28?,30-,31+,32+,33-,34-,35?,36-/m0/s1
InChIKey
LZGDYJHUXQMIQY-KXEPKUHUSA-N
Compound name
(3S,5S,10S,13R,14S,17R)-3-[(3aR,6R)-4,4'-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

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.36843 238.4
[M+Na]+ 651.35037 240.0
[M-H]- 627.35387 248.3
[M+NH4]+ 646.39497 250.6
[M+K]+ 667.32431 238.9
[M+H-H2O]+ 611.35841 232.5
[M+HCOO]- 673.35935 230.2
[M+CH3COO]- 687.37500 241.0
[M+Na-2H]- 649.33582 230.8
[M]+ 628.36060 232.0
[M]- 628.36170 232.0
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.