CID 131751422

Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside]

Structural Information

Molecular Formula
C35H54O13
SMILES
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)CO)O)OC7C(C(C(C(O7)CO)O)O)O
InChI
InChI=1S/C35H54O13/c1-17-31(48-32-30(42)29(41)28(40)25(14-36)47-32)24(38)13-27(45-17)46-20-5-9-34(16-37)19(12-20)3-4-23-22(34)6-8-33(2)21(7-10-35(23,33)43)18-11-26(39)44-15-18/h11,17,19-25,27-32,36-38,40-43H,3-10,12-16H2,1-2H3
InChIKey
SKYFMHBUKICSBY-UHFFFAOYSA-N
Compound name
3-[14-hydroxy-10-(hydroxymethyl)-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

682.35645 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.36373 254.1
[M+Na]+ 705.34567 252.3
[M+NH4]+ 700.39027 252.3
[M+K]+ 721.31961 258.7
[M-H]- 681.34917 245.8
[M+Na-2H]- 703.33112 263.3
[M]+ 682.35590 250.6
[M]- 682.35700 250.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.