CID 74029657

Capsicosin

Structural Information

Molecular Formula
C57H94O29
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3
InChIKey
RZWGPDBWOSUYCQ-UHFFFAOYSA-N
Compound name
2-[2-[6-[3,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1242.5881 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1243.5954 337.6
[M+Na]+ 1265.5773 335.3
[M+NH4]+ 1260.6219 336.8
[M+K]+ 1281.5513 341.9
[M-H]- 1241.5808 332.3
[M+Na-2H]- 1263.5628 354.2
[M]+ 1242.5876 336.3
[M]- 1242.5886 336.3
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.