PubChemLite - Antibiotic bu-2313 b (C26H33NO9)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	504.22283	214.3
[M+Na]+	526.20477	217.2
[M-H]-	502.20827	218.1
[M+NH4]+	521.24937	223.7
[M+K]+	542.17871	216.9
[M+H-H2O]+	486.21281	212.6
[M+HCOO]-	548.21375	215.3
[M+CH3COO]-	562.22940	241.5
[M+Na-2H]-	524.19022	207.6
[M]+	503.21500	215.3
[M]-	503.21610	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.22283

214.3

[M+Na]+

526.20477

217.2

[M-H]-

502.20827

218.1

[M+NH4]+

521.24937

223.7

[M+K]+

542.17871

216.9

[M+H-H2O]+

486.21281

212.6

[M+HCOO]-

548.21375

215.3

[M+CH3COO]-

562.22940

241.5

[M+Na-2H]-

524.19022

207.6

[M]+

503.21500

215.3

[M]-

503.21610

215.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Antibiotic bu-2313 b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe