CID 6434254

6-methylhepten-5-on-2-helveticosid

Structural Information

Molecular Formula
C36H52O9
SMILES
C/C=C/CCC1(O[C@@H]2C(O[C@H](CC2O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)C)C
InChI
InChI=1S/C36H52O9/c1-5-6-7-12-33(4)44-28-18-30(42-22(2)31(28)45-33)43-24-8-14-34(21-37)26-9-13-32(3)25(23-17-29(38)41-20-23)11-16-36(32,40)27(26)10-15-35(34,39)19-24/h5-6,17,21-22,24-28,30-31,39-40H,7-16,18-20H2,1-4H3/b6-5+/t22?,24-,25+,26?,27?,28?,30-,31+,32+,33?,34-,35-,36-/m0/s1
InChIKey
SVERRFDYBOELPT-YOGFUXKOSA-N
Compound name
(3S,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-[(E)-pent-3-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-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

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.36843 239.5
[M+Na]+ 651.35037 242.0
[M+NH4]+ 646.39497 249.9
[M+K]+ 667.32431 235.5
[M-H]- 627.35387 245.2
[M+Na-2H]- 649.33582 237.1
[M]+ 628.36060 241.7
[M]- 628.36170 241.7
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.