CID 5382523

Rifamycin b butylmethylamide

Structural Information

Molecular Formula
C44H60N2O13
SMILES
CCCCN(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/C44H60N2O13/c1-12-13-18-46(10)32(48)21-56-31-20-29-39(52)34-33(31)35-41(27(7)38(34)51)59-44(9,42(35)53)57-19-17-30(55-11)24(4)40(58-28(8)47)26(6)37(50)25(5)36(49)22(2)15-14-16-23(3)43(54)45-29/h14-17,19-20,22,24-26,30,36-37,40,49-52H,12-13,18,21H2,1-11H3,(H,45,54)/b15-14+,19-17+,23-16+
InChIKey
LSGIOAFJQJEMMO-KAULNTAXSA-N
Compound name
[(9E,19E,21E)-27-[2-[butyl(methyl)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

824.40955 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.41683 283.0
[M+Na]+ 847.39877 288.6
[M+NH4]+ 842.44337 285.7
[M+K]+ 863.37271 292.1
[M-H]- 823.40227 282.9
[M+Na-2H]- 845.38422 289.5
[M]+ 824.40900 284.6
[M]- 824.41010 284.6
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.