CID 6476573

Rifamycin b, n-(4-chlorophenyl)amide

Structural Information

Molecular Formula
C45H53ClN2O13
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)Cl)/C
InChI
InChI=1S/C45H53ClN2O13/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
VZOQMWCQRPEZLO-ANLWIHAMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-(4-chloroanilino)-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

864.3236 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.33088 268.4
[M+Na]+ 887.31282 275.5
[M-H]- 863.31632 266.3
[M+NH4]+ 882.35742 270.1
[M+K]+ 903.28676 261.4
[M+H-H2O]+ 847.32086 253.8
[M+HCOO]- 909.32180 271.4
[M+CH3COO]- 923.33745 274.0
[M+Na-2H]- 885.29827 275.3
[M]+ 864.32305 284.8
[M]- 864.32415 284.8
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.