CID 6476574

Rifamycin b, n-(4-bromophenyl)amide

Structural Information

Molecular Formula
C45H53BrN2O13
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)NC5=CC=C(C=C5)Br)/C
InChI
InChI=1S/C45H53BrN2O13/c1-21-11-10-12-22(2)44(56)48-30-19-32(58-20-33(50)47-29-15-13-28(46)14-16-29)34-35(40(30)54)39(53)26(6)42-36(34)43(55)45(8,61-42)59-18-17-31(57-9)23(3)41(60-27(7)49)25(5)38(52)24(4)37(21)51/h10-19,21,23-25,31,37-38,41,51-54H,20H2,1-9H3,(H,47,50)(H,48,56)/b11-10+,18-17+,22-12-/t21-,23+,24+,25+,31-,37-,38+,41+,45-/m0/s1
InChIKey
PYHBQIZMVGTCBH-ANLWIHAMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-(4-bromoanilino)-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

908.2731 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.28038 284.9
[M+Na]+ 931.26232 291.2
[M-H]- 907.26582 282.7
[M+NH4]+ 926.30692 286.2
[M+K]+ 947.23626 277.8
[M+H-H2O]+ 891.27036 270.7
[M+HCOO]- 953.27130 287.1
[M+CH3COO]- 967.28695 289.3
[M+Na-2H]- 929.24777 290.0
[M]+ 908.27255 299.4
[M]- 908.27365 299.4
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.