CID 74105530

59795-21-0

Structural Information

Molecular Formula
C45H72O18
SMILES
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC19CCC(O9)(C)CO
InChI
InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,18-48)63-45)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)57-41-38(61-40-35(54)33(52)31(50)27(16-46)58-40)36(55)37(28(17-47)59-41)60-39-34(53)32(51)30(49)20(2)56-39/h6,19-20,22-41,46-55H,7-18H2,1-5H3
InChIKey
XUUBSPXZCBAWET-UHFFFAOYSA-N
Compound name
2-[4-hydroxy-2-(hydroxymethyl)-6-[5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[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
2
Annotation Hits

0
References

0
Patents

900.47186 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.47914 296.2
[M+Na]+ 923.46108 296.9
[M-H]- 899.46458 293.1
[M+NH4]+ 918.50568 297.0
[M+K]+ 939.43502 305.3
[M+H-H2O]+ 883.46912 294.4
[M+HCOO]- 945.47006 297.5
[M+CH3COO]- 959.48571 300.0
[M+Na-2H]- 921.44653 312.4
[M]+ 900.47131 296.7
[M]- 900.47241 296.7
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.