CID 14464376

(3b,5a,6b,22a,25r)-furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside

Structural Information

Molecular Formula
C57H96O29
SMILES
CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
InChI
InChI=1S/C57H96O29/c1-21(19-76-50-44(72)40(68)37(65)31(15-58)79-50)6-11-57(75-5)22(2)35-30(86-57)14-26-24-13-28(62)27-12-23(7-9-55(27,3)25(24)8-10-56(26,35)4)78-52-46(74)42(70)47(34(18-61)82-52)83-54-49(85-53-45(73)41(69)38(66)32(16-59)80-53)48(39(67)33(17-60)81-54)84-51-43(71)36(64)29(63)20-77-51/h21-54,58-74H,6-20H2,1-5H3
InChIKey
WXRWBINXCITVLG-UHFFFAOYSA-N
Compound name
2-[4-[16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-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
2
Annotation Hits

0
References

0
Patents

1244.6038 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1245.6111 339.2
[M+Na]+ 1267.5930 337.4
[M+NH4]+ 1262.6376 338.9
[M+K]+ 1283.5670 343.4
[M-H]- 1243.5965 334.2
[M+Na-2H]- 1265.5785 356.0
[M]+ 1244.6033 338.3
[M]- 1244.6043 338.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.