CID 131751585

Secaloside c

Structural Information

Molecular Formula
C52H61NO29
SMILES
COC1=C(C=CC(=C1)C2C3C(C4=CC(=C(C=C24)OC5C(C(C(C(O5)COC(=O)CC6C7=CC=CC=C7NC6=O)O)O)O)O)C(=O)OC8C(C(COC3=O)OC8(CO)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C52H61NO29/c1-72-25-8-17(6-7-23(25)56)32-20-10-26(76-50-43(67)40(64)36(60)28(78-50)13-73-31(58)11-21-18-4-2-3-5-22(18)53-46(21)69)24(57)9-19(20)33-34(32)47(70)74-15-30-38(62)45(80-48(33)71)52(16-55,81-30)82-51-44(68)41(65)37(61)29(79-51)14-75-49-42(66)39(63)35(59)27(12-54)77-49/h2-10,21,27-30,32-45,49-51,54-57,59-68H,11-16H2,1H3,(H,53,69)
InChIKey
MNYULFDIENZQKV-UHFFFAOYSA-N
Compound name
[6-[[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,14,17-trioxatetracyclo[14.2.1.04,12.05,10]nonadeca-5,7,9-trien-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1163.3329 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1164.3402 312.3
[M+Na]+ 1186.3221 317.0
[M-H]- 1162.3256 313.5
[M+NH4]+ 1181.3667 315.1
[M+K]+ 1202.2961 318.5
[M+H-H2O]+ 1146.3302 310.1
[M+HCOO]- 1208.3311 314.9
[M+CH3COO]- 1222.3468 316.7
[M+Na-2H]- 1184.3076 329.0
[M]+ 1163.3324 320.6
[M]- 1163.3334 320.6
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.