CID 6445648

Rifamycin b butylpiperidinylamide

Structural Information

Molecular Formula
C48H67N3O13
SMILES
CCCCN(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)N5CCCCC5
InChI
InChI=1S/C48H67N3O13/c1-11-12-22-51(50-20-14-13-15-21-50)36(53)25-61-35-24-33-43(57)38-37(35)39-45(31(7)42(38)56)64-48(9,46(39)58)62-23-19-34(60-10)28(4)44(63-32(8)52)30(6)41(55)29(5)40(54)26(2)17-16-18-27(3)47(59)49-33/h16-19,23-24,26,28-30,34,40-41,44,54-57H,11-15,20-22,25H2,1-10H3,(H,49,59)/b17-16+,23-19+,27-18+
InChIKey
WADUCEJAEJPDEP-CTZMIWHQSA-N
Compound name
[(9E,19E,21E)-27-[2-[butyl(piperidin-1-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

893.4674 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.47468 289.8
[M+Na]+ 916.45662 294.7
[M-H]- 892.46012 285.5
[M+NH4]+ 911.50122 290.1
[M+K]+ 932.43056 280.2
[M+H-H2O]+ 876.46466 273.7
[M+HCOO]- 938.46560 290.8
[M+CH3COO]- 952.48125 293.0
[M+Na-2H]- 914.44207 293.6
[M]+ 893.46685 303.3
[M]- 893.46795 303.3
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.