CID 12303876

Convallagenin b

Structural Information

Molecular Formula
C27H44O6
SMILES
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H](C[C@@H]([C@@H]6O)O)O)C)O)C)C)OC1
InChI
InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)22-20(33-27)11-18-16-6-9-26(31)23(30)19(28)12-21(29)25(26,4)17(16)7-8-24(18,22)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1
InChIKey
FLDVFDQHJBXYFP-PBVSVCIJSA-N
Compound name
(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S,17S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17,18-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

464.31378 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32106 213.0
[M+Na]+ 487.30300 217.6
[M-H]- 463.30650 215.5
[M+NH4]+ 482.34760 231.7
[M+K]+ 503.27694 212.6
[M+H-H2O]+ 447.31104 208.5
[M+HCOO]- 509.31198 207.8
[M+CH3COO]- 523.32763 217.7
[M+Na-2H]- 485.28845 209.2
[M]+ 464.31323 205.0
[M]- 464.31433 205.0
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

patents stripe