CID 131753160

Torvoside f

Structural Information

Molecular Formula
C45H74O18
SMILES
CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(=O)C5)C)OC6C(C(C(C(O6)C)O)OC7C(C(C(CO7)O)O)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC
InChI
InChI=1S/C45H74O18/c1-19(17-57-40-37(54)35(52)34(51)30(16-46)61-40)7-12-45(56-6)20(2)31-29(63-45)15-25-23-14-28(26-13-22(47)8-10-43(26,4)24(23)9-11-44(25,31)5)60-42-38(55)39(32(49)21(3)59-42)62-41-36(53)33(50)27(48)18-58-41/h19-21,23-42,46,48-55H,7-18H2,1-6H3
InChIKey
MQHCVIYZFLPTOJ-UHFFFAOYSA-N
Compound name
19-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

902.4875 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.49478 296.2
[M+Na]+ 925.47672 296.3
[M-H]- 901.48022 292.1
[M+NH4]+ 920.52132 296.4
[M+K]+ 941.45066 300.2
[M+H-H2O]+ 885.48476 292.4
[M+HCOO]- 947.48570 297.0
[M+CH3COO]- 961.50135 299.6
[M+Na-2H]- 923.46217 315.8
[M]+ 902.48695 296.9
[M]- 902.48805 296.9
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.