CID 73204031

146445-92-3

Structural Information

Molecular Formula
C48H78O18
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
InChI
InChI=1S/C48H78O18/c1-21(2)15-23-16-46(8,58)39-24-9-10-28-44(6)13-12-29(43(4,5)27(44)11-14-45(28,7)47(24)19-48(39,66-23)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)26(18-50)62-42)64-41-36(57)34(55)31(52)25(17-49)61-41/h15,22-42,49-58H,9-14,16-20H2,1-8H3
InChIKey
KACKPLBDQGQNSX-UHFFFAOYSA-N
Compound name
2-[5-hydroxy-6-(hydroxymethyl)-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

942.5188 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.52608 291.5
[M+Na]+ 965.50802 287.7
[M+NH4]+ 960.55262 289.5
[M+K]+ 981.48196 297.0
[M-H]- 941.51152 283.9
[M+Na-2H]- 963.49347 303.0
[M]+ 942.51825 288.3
[M]- 942.51935 288.3
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