CID 6445646

Rifamycin b dibutylmethylhydrazide

Structural Information

Molecular Formula
C48H69N3O13
SMILES
CCCCN(CCCC)N(C)C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C/C=C/C(C(C(C(C(C(C(C(/C=C/OC4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C48H69N3O13/c1-13-15-21-51(22-16-14-2)50(11)36(53)25-61-35-24-33-43(57)38-37(35)39-45(31(8)42(38)56)64-48(10,46(39)58)62-23-20-34(60-12)28(5)44(63-32(9)52)30(7)41(55)29(6)40(54)26(3)18-17-19-27(4)47(59)49-33/h17-20,23-24,26,28-30,34,40-41,44,54-57H,13-16,21-22,25H2,1-12H3,(H,49,59)/b18-17+,23-20+,27-19+
InChIKey
JWNNXONLLXGFSQ-YONDQFFLSA-N
Compound name
[(9E,19E,21E)-27-[2-[(dibutylamino)-methylamino]-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

895.48303 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.49031 286.5
[M+Na]+ 918.47225 291.7
[M-H]- 894.47575 284.4
[M+NH4]+ 913.51685 287.7
[M+K]+ 934.44619 277.6
[M+H-H2O]+ 878.48029 271.5
[M+HCOO]- 940.48123 288.5
[M+CH3COO]- 954.49688 290.7
[M+Na-2H]- 916.45770 294.9
[M]+ 895.48248 303.5
[M]- 895.48358 303.5
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.