CID 131751201

Capsianoside iii

Structural Information

Molecular Formula
C50H84O26
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC/C(=C/CC/C(=C\CC/C(=C/CCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)/C)/C)/C)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C50H84O26/c1-7-50(6,76-49-44(39(63)33(57)28(19-53)72-49)75-46-41(65)36(60)31(55)26(17-51)70-46)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)20-67-48-43(38(62)32(56)27(18-52)71-48)74-47-42(66)37(61)34(58)29(73-47)21-68-45-40(64)35(59)30(54)25(5)69-45/h7,11,14-15,25-49,51-66H,1,8-10,12-13,16-21H2,2-6H3/b22-11-,23-15+,24-14+
InChIKey
AKJRMUURRHAKDT-DRPMNEMASA-N
Compound name
2-[[6-[2-[(2E,6Z,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1100.525 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1101.5323 311.2
[M+Na]+ 1123.5142 311.0
[M+NH4]+ 1118.5588 311.9
[M+K]+ 1139.4882 315.8
[M-H]- 1099.5177 306.3
[M+Na-2H]- 1121.4997 335.9
[M]+ 1100.5245 310.9
[M]- 1100.5255 310.9
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.