CID 85262693

Chebi:185333

Structural Information

Molecular Formula
C35H50O16
SMILES
CC(=O)OC(CC(=O)OC)C1(C2CCC(C3(C2(C(=O)CC1C(C)(C)O)C)C(O3)C(=O)O)(C)C(C4=COC=C4)OC5C(C(C(C(O5)CO)O)O)O)C
InChI
InChI=1S/C35H50O16/c1-16(37)48-22(13-23(39)46-7)33(5)19-8-10-32(4,35(28(51-35)29(43)44)34(19,6)21(38)12-20(33)31(2,3)45)27(17-9-11-47-15-17)50-30-26(42)25(41)24(40)18(14-36)49-30/h9,11,15,18-20,22,24-28,30,36,40-42,45H,8,10,12-14H2,1-7H3,(H,43,44)
InChIKey
UWQVYSUHQUNHFN-UHFFFAOYSA-N
Compound name
8-(1-acetyloxy-3-methoxy-3-oxopropyl)-3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.3099 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.31718 231.1
[M+Na]+ 749.29912 235.0
[M-H]- 725.30262 232.8
[M+NH4]+ 744.34372 233.3
[M+K]+ 765.27306 226.8
[M+H-H2O]+ 709.30716 218.9
[M+HCOO]- 771.30810 235.4
[M+CH3COO]- 785.32375 239.4
[M+Na-2H]- 747.28457 255.7
[M]+ 726.30935 240.4
[M]- 726.31045 240.4
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.