CID 131752968

2-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[7,9,13-trimethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Structural Information

Molecular Formula
C51H82O23
SMILES
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(CO9)COC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C51H82O23/c1-20-32-28(74-51(20)12-7-22(19-66-51)18-65-45-39(61)37(59)34(56)29(15-52)69-45)14-27-25-6-5-23-13-24(8-10-49(23,3)26(25)9-11-50(27,32)4)68-48-44(73-46-40(62)36(58)33(55)21(2)67-46)42(64)43(31(17-54)71-48)72-47-41(63)38(60)35(57)30(16-53)70-47/h5,20-22,24-48,52-64H,6-19H2,1-4H3
InChIKey
YPCSVWREJGHDEO-UHFFFAOYSA-N
Compound name
2-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[7,9,13-trimethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1062.5247 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5320 316.6
[M+Na]+ 1085.5139 317.0
[M-H]- 1061.5174 312.4
[M+NH4]+ 1080.5585 317.3
[M+K]+ 1101.4879 323.7
[M+H-H2O]+ 1045.5220 319.0
[M+HCOO]- 1107.5229 317.4
[M+CH3COO]- 1121.5386 319.3
[M+Na-2H]- 1083.4994 338.8
[M]+ 1062.5242 318.4
[M]- 1062.5252 318.4
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.