CID 85112371

Achyranthoside d

Structural Information

Molecular Formula
C53H82O25
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI
InChI=1S/C53H82O25/c1-48(2)14-16-53(47(70)78-45-35(63)33(61)31(59)25(20-55)73-45)17-15-51(6)22(23(53)18-48)8-9-27-50(5)12-11-28(49(3,4)26(50)10-13-52(27,51)7)74-46-40(77-44-34(62)32(60)30(58)24(19-54)72-44)38(36(64)39(76-46)42(68)69)75-43(37(65)41(66)67)71-21-29(56)57/h8,23-28,30-40,43-46,54-55,58-65H,9-21H2,1-7H3,(H,56,57)(H,66,67)(H,68,69)
InChIKey
VYVPIFXAYNIMKK-UHFFFAOYSA-N
Compound name
6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

1118.5145 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1119.5218 322.5
[M+Na]+ 1141.5037 320.1
[M+NH4]+ 1136.5483 322.6
[M+K]+ 1157.4777 326.8
[M-H]- 1117.5072 317.7
[M+Na-2H]- 1139.4892 344.0
[M]+ 1118.5140 321.8
[M]- 1118.5150 321.8
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

patents stripe