CID 131752888

Mabioside e

Structural Information

Molecular Formula
C48H78O22S
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)CO)O)O)O)OC4CCC5(C6CCC7C8C(CC(OC89CC7(C6(CCC5C4(C)C)C)CO9)C(C(=C)C)O)(C)OS(=O)(=O)O)C)CO)O)O)O
InChI
InChI=1S/C48H78O22S/c1-20(2)29(51)23-15-46(8,70-71(59,60)61)39-22-9-10-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,7)47(22)18-48(39,69-23)62-19-47)66-42-38(68-41-35(57)33(55)31(53)24(16-49)64-41)36(58)37(25(17-50)65-42)67-40-34(56)32(54)30(52)21(3)63-40/h21-42,49-58H,1,9-19H2,2-8H3,(H,59,60,61)
InChIKey
WESPIIDSVYCNKJ-UHFFFAOYSA-N
Compound name
[7-[4-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-18-(1-hydroxy-2-methylprop-2-enyl)-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1038.4706 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.4779 306.7
[M+Na]+ 1061.4598 307.9
[M-H]- 1037.4633 305.8
[M+NH4]+ 1056.5044 308.1
[M+K]+ 1077.4338 307.9
[M+H-H2O]+ 1021.4679 306.4
[M+HCOO]- 1083.4688 308.4
[M+CH3COO]- 1097.4845 310.5
[M+Na-2H]- 1059.4453 327.4
[M]+ 1038.4701 311.7
[M]- 1038.4711 311.7
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.