CID 215534

4-methylacetophenonhelveticosid [german]

Structural Information

Molecular Formula
C38H50O9
SMILES
CC1C2C(CC(O1)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC(O2)(C)C8=CC=C(C=C8)C
InChI
InChI=1S/C38H50O9/c1-22-5-7-25(8-6-22)35(4)46-30-18-32(44-23(2)33(30)47-35)45-26-9-14-36(21-39)28-10-13-34(3)27(24-17-31(40)43-20-24)12-16-38(34,42)29(28)11-15-37(36,41)19-26/h5-8,17,21,23,26-30,32-33,41-42H,9-16,18-20H2,1-4H3
InChIKey
KBFMPNDZFVCWJP-UHFFFAOYSA-N
Compound name
3-[[2,4-dimethyl-2-(4-methylphenyl)-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

650.34546 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.35274 241.2
[M+Na]+ 673.33468 244.8
[M-H]- 649.33818 253.5
[M+NH4]+ 668.37928 252.6
[M+K]+ 689.30862 244.2
[M+H-H2O]+ 633.34272 235.0
[M+HCOO]- 695.34366 236.7
[M+CH3COO]- 709.35931 245.0
[M+Na-2H]- 671.32013 234.5
[M]+ 650.34491 239.2
[M]- 650.34601 239.2
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.