CID 156783

Graecunin e

Structural Information

Molecular Formula
C51H82O22
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C51H82O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-45-40(61)37(58)35(56)31(70-45)19-64-48-44(38(59)33(54)22(3)66-48)72-47-42(63)39(60)43(30(17-53)69-47)71-46-41(62)36(57)34(55)29(16-52)68-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3
InChIKey
QBFOXISCLSPTBT-UHFFFAOYSA-N
Compound name
2-[6-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1046.5298 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5371 315.5
[M+Na]+ 1069.5190 316.0
[M-H]- 1045.5225 311.3
[M+NH4]+ 1064.5636 316.3
[M+K]+ 1085.4930 322.3
[M+H-H2O]+ 1029.5271 317.7
[M+HCOO]- 1091.5280 316.3
[M+CH3COO]- 1105.5437 318.3
[M+Na-2H]- 1067.5045 337.8
[M]+ 1046.5293 318.1
[M]- 1046.5303 318.1
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

patents stripe