CID 131751143

Chinenoside v

Structural Information

Molecular Formula
C45H72O19
SMILES
CC1=C(OC2C1C3(CCC4C(C3C2)CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C)C(CC(C)COC8C(C(C(C(O8)CO)O)O)O)CO
InChI
InChI=1S/C45H72O19/c1-18(15-58-42-38(56)35(53)33(51)29(14-47)63-42)9-20(13-46)40-19(2)31-28(62-40)12-24-22-11-26(48)25-10-21(5-7-44(25,3)23(22)6-8-45(24,31)4)61-43-39(57)36(54)34(52)30(64-43)17-60-41-37(55)32(50)27(49)16-59-41/h18,20-25,27-39,41-43,46-47,49-57H,5-17H2,1-4H3
InChIKey
WDTQKOJLOMDSGJ-UHFFFAOYSA-N
Compound name
6-[1-hydroxy-4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-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-19-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

916.4668 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.47408 296.6
[M+Na]+ 939.45602 296.5
[M-H]- 915.45952 293.2
[M+NH4]+ 934.50062 297.1
[M+K]+ 955.42996 302.4
[M+H-H2O]+ 899.46406 292.7
[M+HCOO]- 961.46500 297.7
[M+CH3COO]- 975.48065 300.2
[M+Na-2H]- 937.44147 316.8
[M]+ 916.46625 299.6
[M]- 916.46735 299.6
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.