CID 10349971

172097-95-9

Structural Information

Molecular Formula
C36H41NO13S
SMILES
C[C@@H]1[C@@H](OS(=O)O[C@H]1[C@@H](C)[C@@H]([C@H](C)/C=C/C=O)OC(=O)C)[C@@H](C)/C=C/C=C(/C)\C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@@](O4)(C)O)C)O
InChI
InChI=1S/C36H41NO13S/c1-16(13-10-14-38)30(47-22(7)39)20(5)32-21(6)31(49-51(46)50-32)17(2)11-9-12-18(3)35(44)37-23-15-24(40)25-26(29(23)42)28(41)19(4)33-27(25)34(43)36(8,45)48-33/h9-17,20-21,30-32,41,45H,1-8H3,(H,37,44)/b11-9+,13-10+,18-12-/t16-,17+,20+,21-,30-,31+,32+,36+,51?/m1/s1
InChIKey
KZIXUAYAGROJMC-NWZGXVPOSA-N
Compound name
[(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

727.22986 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.23714 246.1
[M+Na]+ 750.21908 248.9
[M-H]- 726.22258 249.8
[M+NH4]+ 745.26368 249.8
[M+K]+ 766.19302 243.0
[M+H-H2O]+ 710.22712 237.8
[M+HCOO]- 772.22806 251.3
[M+CH3COO]- 786.24371 291.1
[M+Na-2H]- 748.20453 273.1
[M]+ 727.22931 271.8
[M]- 727.23041 271.8
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.