CID 6476565

Rifamycin b, amide

Structural Information

Molecular Formula
C39H50N2O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)N)/C
InChI
InChI=1S/C39H50N2O13/c1-17-11-10-12-18(2)38(49)41-24-15-26(51-16-27(40)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)42)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H2,40,43)(H,41,49)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1
InChIKey
RUPWQDVSKYWJKM-KTQDUKAHSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-(2-amino-2-oxoethoxy)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.3313 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.33858 266.1
[M+Na]+ 777.32052 271.6
[M-H]- 753.32402 262.5
[M+NH4]+ 772.36512 266.9
[M+K]+ 793.29446 258.9
[M+H-H2O]+ 737.32856 251.9
[M+HCOO]- 799.32950 268.2
[M+CH3COO]- 813.34515 271.0
[M+Na-2H]- 775.30597 271.1
[M]+ 754.33075 278.6
[M]- 754.33185 278.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.