CID 34310

Benzaldehydhelveticosid

Structural Information

Molecular Formula
C36H46O9
SMILES
CC1[C@@H]2C(C[C@@H](O1)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)OC(O2)C8=CC=CC=C8
InChI
InChI=1S/C36H46O9/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/h3-7,16,20-21,24-28,30-32,39-40H,8-15,17-19H2,1-2H3/t21?,24-,25+,26?,27?,28?,30-,31+,32?,33+,34-,35-,36-/m0/s1
InChIKey
MXTHSRLPPKBDCB-MBTXQDIMSA-N
Compound name
(3S,5S,10S,13R,14S,17R)-3-[[(3aR,6R)-4-methyl-2-phenyl-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

622.3142 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.32148 235.2
[M+Na]+ 645.30342 237.4
[M-H]- 621.30692 247.5
[M+NH4]+ 640.34802 245.5
[M+K]+ 661.27736 236.9
[M+H-H2O]+ 605.31146 229.2
[M+HCOO]- 667.31240 231.4
[M+CH3COO]- 681.32805 239.0
[M+Na-2H]- 643.28887 228.2
[M]+ 622.31365 231.5
[M]- 622.31475 231.5
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.