CID 6476566

Rifamycin b, n-methylamide

Structural Information

Molecular Formula
C40H52N2O13
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)NC)/C
InChI
InChI=1S/C40H52N2O13/c1-18-12-11-13-19(2)39(50)42-25-16-27(52-17-28(44)41-9)29-30(35(25)48)34(47)23(6)37-31(29)38(49)40(8,55-37)53-15-14-26(51-10)20(3)36(54-24(7)43)22(5)33(46)21(4)32(18)45/h11-16,18,20-22,26,32-33,36,45-48H,17H2,1-10H3,(H,41,44)(H,42,50)/b12-11+,15-14+,19-13-/t18-,20+,21+,22+,26-,32-,33+,36+,40-/m0/s1
InChIKey
IGKQIUAPOZIKEW-FIOBZGQLSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-(methylamino)-2-oxoethoxy]-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

768.3469 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.35418 268.7
[M+Na]+ 791.33612 274.2
[M-H]- 767.33962 265.2
[M+NH4]+ 786.38072 269.5
[M+K]+ 807.31006 261.0
[M+H-H2O]+ 751.34416 254.4
[M+HCOO]- 813.34510 270.7
[M+CH3COO]- 827.36075 273.4
[M+Na-2H]- 789.32157 273.6
[M]+ 768.34635 281.1
[M]- 768.34745 281.1
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.