CID 131751202

Capsianside ii

Structural Information

Molecular Formula
C50H84O25
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OC/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)C)O)O)O)O)O)O)O
InChI
InChI=1S/C50H84O25/c1-8-50(7,75-49-44(38(61)33(56)28(19-52)71-49)74-47-40(63)36(59)32(55)27(18-51)70-47)17-11-16-23(3)13-9-12-22(2)14-10-15-24(4)20-66-46-42(65)43(31(54)26(6)69-46)73-48-41(64)37(60)34(57)29(72-48)21-67-45-39(62)35(58)30(53)25(5)68-45/h8,12,15-16,25-49,51-65H,1,9-11,13-14,17-21H2,2-7H3/b22-12-,23-16+,24-15+
InChIKey
NFBYZSYLZUMCFV-CVVMOWQVSA-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]-3,5-dihydroxy-6-methyloxan-4-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

1
References

1
Patents

1084.5302 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.537476 310.7
[M+Na]+ 1107.519418 309.0
[M-H]- 1083.522924 309.1
[M+NH4]+ 1102.564023 310.8
[M+K]+ 1123.493358 307.1
[M+H-H2O]+ 1067.527460 309.4
[M+HCOO]- 1129.528401 311.0
[M+CH3COO]- 1143.544051 313.2
[M+Na-2H]- 1105.504866 343.0
[M]+ 1084.52965142 311.0
[M]- 1084.53074858 311.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.