CID 10372704

146744-88-9

Structural Information

Molecular Formula
C39H47NO12
SMILES
C[C@@H]1[C@@H](OC(O[C@H]1[C@@H](C)[C@@H]([C@H](C)/C=C/C=O)OC(=O)C)(C)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/C39H47NO12/c1-18(15-12-16-41)32(49-24(7)42)22(5)34-23(6)33(50-38(8,9)51-34)19(2)13-11-14-20(3)37(47)40-25-17-26(43)27-28(31(25)45)30(44)21(4)35-29(27)36(46)39(10,48)52-35/h11-19,22-23,32-34,44,48H,1-10H3,(H,40,47)/b13-11+,15-12+,20-14-/t18-,19+,22+,23-,32-,33+,34+,39+/m1/s1
InChIKey
LHQBNUOTIPLORF-JRKGVWSGSA-N
Compound name
[(E,2R,3R,4R)-2-[(4R,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]-2,2,5-trimethyl-1,3-dioxan-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

721.3098 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.31708 248.9
[M+Na]+ 744.29902 251.0
[M-H]- 720.30252 252.6
[M+NH4]+ 739.34362 252.1
[M+K]+ 760.27296 244.0
[M+H-H2O]+ 704.30706 239.5
[M+HCOO]- 766.30800 253.6
[M+CH3COO]- 780.32365 293.6
[M+Na-2H]- 742.28447 276.5
[M]+ 721.30925 271.4
[M]- 721.31035 271.4
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.