CID 20840208

Zimtaldehydehelveticosid

Structural Information

Molecular Formula
C38H48O9
SMILES
C[C@@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC(O2)/C=C/C8=CC=CC=C8
InChI
InChI=1S/C38H48O9/c1-23-34-30(46-32(47-34)9-8-24-6-4-3-5-7-24)19-33(44-23)45-26-10-15-36(22-39)28-11-14-35(2)27(25-18-31(40)43-21-25)13-17-38(35,42)29(28)12-16-37(36,41)20-26/h3-9,18,22-23,26-30,32-34,41-42H,10-17,19-21H2,1-2H3/b9-8+/t23-,26+,27-,28+,29-,30+,32?,33+,34-,35-,36+,37+,38+/m1/s1
InChIKey
XAKLXMALDJDLAI-WGYZBCDJSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(3aR,4R,6R,7aS)-4-methyl-2-[(E)-2-phenylethenyl]-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

648.32983 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.33711 245.5
[M+Na]+ 671.31905 250.5
[M+NH4]+ 666.36365 255.5
[M+K]+ 687.29299 244.6
[M-H]- 647.32255 254.1
[M+Na-2H]- 669.30450 244.3
[M]+ 648.32928 248.9
[M]- 648.33038 248.9
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.