CID 74029860

Trigoneoside viii

Structural Information

Molecular Formula
C44H72O18
SMILES
CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CC(C(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O
InChI
InChI=1S/C44H72O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-8-26-19(2)31-28(59-26)12-23-21-7-6-20-11-27(24(46)13-44(20,4)22(21)9-10-43(23,31)3)60-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)25(47)16-57-40/h18,20-25,27-42,45-55H,5-17H2,1-4H3
InChIKey
AALVUUMVCUHIRJ-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-[4-[15-hydroxy-7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.47186 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.47914 292.0
[M+Na]+ 911.46108 292.4
[M-H]- 887.46458 287.5
[M+NH4]+ 906.50568 292.4
[M+K]+ 927.43502 298.6
[M+H-H2O]+ 871.46912 288.3
[M+HCOO]- 933.47006 293.0
[M+CH3COO]- 947.48571 295.7
[M+Na-2H]- 909.44653 311.8
[M]+ 888.47131 293.9
[M]- 888.47241 293.9
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.