CID 218123

Benzaldehydhelveticosol [german]

Structural Information

Molecular Formula
C36H48O9
SMILES
CC1C2C(CC(O1)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)CO)OC(O2)C8=CC=CC=C8
InChI
InChI=1S/C36H48O9/c1-21-31-28(44-32(45-31)22-6-4-3-5-7-22)17-30(42-21)43-24-8-13-34(20-37)26-9-12-33(2)25(23-16-29(38)41-19-23)11-15-36(33,40)27(26)10-14-35(34,39)18-24/h3-7,16,21,24-28,30-32,37,39-40H,8-15,17-20H2,1-2H3
InChIKey
HTIPRFQCVQFOMU-UHFFFAOYSA-N
Compound name
3-[5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(4-methyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.32983 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.33711 236.1
[M+Na]+ 647.31905 237.7
[M-H]- 623.32255 247.2
[M+NH4]+ 642.36365 245.8
[M+K]+ 663.29299 237.2
[M+H-H2O]+ 607.32709 230.4
[M+HCOO]- 669.32803 230.7
[M+CH3COO]- 683.34368 239.3
[M+Na-2H]- 645.30450 229.0
[M]+ 624.32928 231.7
[M]- 624.33038 231.7
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.