CID 131751699

Fevicordin b 2-gentiobioside

Structural Information

Molecular Formula
C43H64O18
SMILES
CC1=C2CCC3C4(CC(C(C4(CC(=O)C3(C2=CC(=C1O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C(C)(C(=O)CCC(C)(C)OC(=O)C)O)O)C
InChI
InChI=1S/C43H64O18/c1-18-20-9-10-26-40(5)14-22(46)36(43(8,56)27(47)11-12-39(3,4)61-19(2)45)41(40,6)15-28(48)42(26,7)21(20)13-23(29(18)49)58-38-35(55)33(53)31(51)25(60-38)17-57-37-34(54)32(52)30(50)24(16-44)59-37/h13,22,24-26,30-38,44,46,49-56H,9-12,14-17H2,1-8H3
InChIKey
VZFXZQQZJZPIGO-UHFFFAOYSA-N
Compound name
[6-[3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.40924 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.41652 277.4
[M+Na]+ 891.39846 281.1
[M-H]- 867.40196 276.7
[M+NH4]+ 886.44306 278.9
[M+K]+ 907.37240 274.3
[M+H-H2O]+ 851.40650 268.3
[M+HCOO]- 913.40744 280.0
[M+CH3COO]- 927.42309 283.1
[M+Na-2H]- 889.38391 299.6
[M]+ 868.40869 282.8
[M]- 868.40979 282.8
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.