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 277.4
[M+Na]+ 847.39877 282.9
[M-H]- 823.40227 274.8
[M+NH4]+ 842.44337 278.5
[M+K]+ 863.37271 268.7
[M+H-H2O]+ 807.40681 262.8
[M+HCOO]- 869.40775 279.5
[M+CH3COO]- 883.42340 282.0
[M+Na-2H]- 845.38422 283.3
[M]+ 824.40900 291.7
[M]- 824.41010 291.7
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.