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 242.4
[M+Na]+ 671.31905 244.0
[M-H]- 647.32255 254.3
[M+NH4]+ 666.36365 251.6
[M+K]+ 687.29299 242.8
[M+H-H2O]+ 631.32709 236.2
[M+HCOO]- 693.32803 238.1
[M+CH3COO]- 707.34368 245.4
[M+Na-2H]- 669.30450 234.5
[M]+ 648.32928 238.4
[M]- 648.33038 238.4
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.