CID 131753158

Torvoside b

Structural Information

Molecular Formula
C45H76O18
SMILES
CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)O)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/C45H76O18/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/h19-42,46-55H,7-18H2,1-6H3
InChIKey
QIFQLOORQYNSPD-UHFFFAOYSA-N
Compound name
2-[4-[19-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

904.5032 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.51048 291.6
[M+Na]+ 927.49242 289.5
[M+NH4]+ 922.53702 290.2
[M+K]+ 943.46636 297.0
[M-H]- 903.49592 284.3
[M+Na-2H]- 925.47787 303.7
[M]+ 904.50265 289.0
[M]- 904.50375 289.0
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

patents stripe