CID 131752810

1alpha,3beta,22r-trihydroxyergosta-5,24e-dien-26-oic acid 3-o-b-d-glucoside 26-o-[b-d-glucosyl-(1->2)-b-d-glucosyl] ester

Structural Information

Molecular Formula
C46H74O20
SMILES
CC(C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C(C/C(=C(/C)\C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)/C)O
InChI
InChI=1S/C46H74O20/c1-18(19(2)41(60)66-44-40(37(57)34(54)30(17-49)64-44)65-43-39(59)36(56)33(53)29(16-48)63-43)12-27(50)20(3)24-8-9-25-23-7-6-21-13-22(61-42-38(58)35(55)32(52)28(15-47)62-42)14-31(51)46(21,5)26(23)10-11-45(24,25)4/h6,20,22-40,42-44,47-59H,7-17H2,1-5H3/b19-18-
InChIKey
SLKLMANSFWXKFP-HNENSFHCSA-N
Compound name
[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-5-hydroxy-6-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

946.47736 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.48464 298.5
[M+Na]+ 969.46658 297.7
[M-H]- 945.47008 296.8
[M+NH4]+ 964.51118 298.9
[M+K]+ 985.44052 298.2
[M+H-H2O]+ 929.47462 290.7
[M+HCOO]- 991.47556 299.4
[M+CH3COO]- 1005.4912 301.9
[M+Na-2H]- 967.45203 323.8
[M]+ 946.47681 304.6
[M]- 946.47791 304.6
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.