CID 6476358

Rifamycin b, n-butyl-n-(4-morpholinyl)-amide

Structural Information

Molecular Formula
C47H65N3O14
SMILES
CCCCN(C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O)N5CCOCC5
InChI
InChI=1S/C47H65N3O14/c1-11-12-17-50(49-18-21-60-22-19-49)35(52)24-61-34-23-32-42(56)37-36(34)38-44(30(7)41(37)55)64-47(9,45(38)57)62-20-16-33(59-10)27(4)43(63-31(8)51)29(6)40(54)28(5)39(53)25(2)14-13-15-26(3)46(58)48-32/h13-16,20,23,25,27-29,33,39-40,43,53-56H,11-12,17-19,21-22,24H2,1-10H3,(H,48,58)/b14-13+,20-16+,26-15-/t25-,27+,28+,29+,33-,39-,40+,43+,47-/m0/s1
InChIKey
FVKOTKRPNJPQFW-IURZZYBLSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[butyl(morpholin-4-yl)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

895.44666 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.45394 277.7
[M+Na]+ 918.43588 282.0
[M-H]- 894.43938 273.4
[M+NH4]+ 913.48048 278.0
[M+K]+ 934.40982 268.7
[M+H-H2O]+ 878.44392 263.7
[M+HCOO]- 940.44486 279.0
[M+CH3COO]- 954.46051 281.5
[M+Na-2H]- 916.42133 283.3
[M]+ 895.44611 291.2
[M]- 895.44721 291.2
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.