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 242.1
[M-H]- 627.35387 248.1
[M+NH4]+ 646.39497 252.1
[M+K]+ 667.32431 240.5
[M+H-H2O]+ 611.35841 235.7
[M+HCOO]- 673.35935 234.4
[M+CH3COO]- 687.37500 243.0
[M+Na-2H]- 649.33582 233.9
[M]+ 628.36060 238.1
[M]- 628.36170 238.1
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.