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 293.2
[M+Na]+ 916.45662 299.0
[M+NH4]+ 911.50122 296.2
[M+K]+ 932.43056 302.8
[M-H]- 892.46012 293.6
[M+Na-2H]- 914.44207 300.1
[M]+ 893.46685 295.2
[M]- 893.46795 295.2
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.