CID 157010426

Rifamycin b ditolylamide

Structural Information

Molecular Formula
C53H62N2O13
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(C5=CC=C(C=C5)C)C6=CC=C(C=C6)C)/C
InChI
InChI=1S/C53H62N2O13/c1-27-15-19-36(20-16-27)55(37-21-17-28(2)18-22-37)41(57)26-65-40-25-38-48(61)43-42(40)44-50(34(8)47(43)60)68-53(10,51(44)62)66-24-23-39(64-11)31(5)49(67-35(9)56)33(7)46(59)32(6)45(58)29(3)13-12-14-30(4)52(63)54-38/h12-25,29,31-33,39,45-46,49,58-61H,26H2,1-11H3,(H,54,63)/b13-12+,24-23+,30-14-/t29-,31+,32+,33+,39-,45-,46+,49+,53-/m0/s1
InChIKey
RWWHLDNMFSTDSA-LQYYFNFBSA-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-(4-methyl-N-(4-methylphenyl)anilino)-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

934.4252 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.43248 292.1
[M+Na]+ 957.41442 300.2
[M-H]- 933.41792 291.8
[M+NH4]+ 952.45902 294.6
[M+K]+ 973.38836 284.2
[M+H-H2O]+ 917.42246 276.3
[M+HCOO]- 979.42340 295.3
[M+CH3COO]- 993.43905 297.3
[M+Na-2H]- 955.39987 299.2
[M]+ 934.42465 314.0
[M]- 934.42575 314.0
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.