CID 3069550

14-o-glucosylgrayanotoxin iii

Structural Information

Molecular Formula
C26H44O11
SMILES
CC1(C(CC2C1(C(CC34CC(C(C3OC5C(C(C(C(O5)CO)O)O)O)CCC4C2(C)O)(C)O)O)O)O)C
InChI
InChI=1S/C26H44O11/c1-22(2)15(28)7-14-24(4,34)13-6-5-11-20(37-21-19(32)18(31)17(30)12(9-27)36-21)25(13,10-23(11,3)33)8-16(29)26(14,22)35/h11-21,27-35H,5-10H2,1-4H3
InChIKey
GPQQGZBAAUVUOP-UHFFFAOYSA-N
Compound name
5,5,9,14-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.2884 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.29568 198.7
[M+Na]+ 555.27762 197.5
[M+NH4]+ 550.32222 206.0
[M+K]+ 571.25156 195.9
[M-H]- 531.28112 195.3
[M+Na-2H]- 553.26307 196.5
[M]+ 532.28785 197.4
[M]- 532.28895 197.4
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.