CID 54676856

Antibiotic bu-2313 b

Structural Information

Molecular Formula
C26H33NO9
SMILES
C[C@H]1[C@@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)OC)O[C@@H]1[C@H](C)/C=C(\C)/C=C/C(=C/4\C(=O)CNC4=O)/O)C
InChI
InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/b8-7+,12-9+,19-16-/t13-,14-,15-,20-,21-,22-,25+,26+/m1/s1
InChIKey
DTURANKMSHIDDI-MCQHSTTOSA-N
Compound name
methyl (1S,2S,3R,5S,8R,9R,10R)-10-[(2R,3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

5
Patents

503.21555 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.22283 212.8
[M+Na]+ 526.20477 215.4
[M+NH4]+ 521.24937 216.1
[M+K]+ 542.17871 216.1
[M-H]- 502.20827 212.1
[M+Na-2H]- 524.19022 206.5
[M]+ 503.21500 212.3
[M]- 503.21610 212.3
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.