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]+ 755.338576 266.1
[M+Na]+ 777.320518 271.6
[M-H]- 753.324024 262.5
[M+NH4]+ 772.365123 266.9
[M+K]+ 793.294458 258.9
[M+H-H2O]+ 737.328560 251.9
[M+HCOO]- 799.329501 268.2
[M+CH3COO]- 813.345151 271.0
[M+Na-2H]- 775.305966 271.1
[M]+ 754.33075142 278.6
[M]- 754.33184858 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.