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]+ 1101.532276 311.3
[M+Na]+ 1123.514218 309.5
[M-H]- 1099.517724 309.9
[M+NH4]+ 1118.558823 311.3
[M+K]+ 1139.488158 308.0
[M+H-H2O]+ 1083.522260 310.3
[M+HCOO]- 1145.523201 311.5
[M+CH3COO]- 1159.538851 313.7
[M+Na-2H]- 1121.499666 343.6
[M]+ 1100.52445142 310.4
[M]- 1100.52554858 310.4
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.