CID 131751754

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

Structural Information

Molecular Formula
C57H96O30
SMILES
CC1C2C(CC3C2(CCC4C3CC(C5C4(CC(C(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)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
InChI
InChI=1S/C57H96O30/c1-20(18-77-50-44(73)40(69)37(66)31(14-58)80-50)6-9-57(76-5)21(2)35-30(87-57)11-24-22-10-26(62)25-12-29(27(63)13-56(25,4)23(22)7-8-55(24,35)3)79-52-46(75)42(71)47(34(17-61)83-52)84-54-49(86-53-45(74)41(70)38(67)32(15-59)81-53)48(39(68)33(16-60)82-54)85-51-43(72)36(65)28(64)19-78-51/h20-54,58-75H,6-19H2,1-5H3
InChIKey
VJFMEKSHTFKNOP-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-15,19-dihydroxy-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

1260.5986 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1261.6059 340.1
[M+Na]+ 1283.5878 338.4
[M+NH4]+ 1278.6324 339.8
[M+K]+ 1299.5618 343.9
[M-H]- 1259.5913 335.3
[M+Na-2H]- 1281.5733 357.1
[M]+ 1260.5981 339.3
[M]- 1260.5991 339.3
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

No patent data available for this compound.