CID 6444751

Rifamycin b ethylphenylamide

Structural Information

Molecular Formula
C47H58N2O13
SMILES
CCN(C1=CC=CC=C1)C(=O)COC2=C3C4=C(C(=C2)NC(=O)/C(=C/C=C/C(C(C(C(C(C(C(C(/C=C/OC5(C(=O)C3=C(O5)C(=C4O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C47H58N2O13/c1-11-49(31-18-13-12-14-19-31)35(51)23-59-34-22-32-42(55)37-36(34)38-44(29(7)41(37)54)62-47(9,45(38)56)60-21-20-33(58-10)26(4)43(61-30(8)50)28(6)40(53)27(5)39(52)24(2)16-15-17-25(3)46(57)48-32/h12-22,24,26-28,33,39-40,43,52-55H,11,23H2,1-10H3,(H,48,57)/b16-15+,21-20+,25-17+
InChIKey
MMENVWWZIAKYIO-BDWRXWLSSA-N
Compound name
[(9E,19E,21E)-27-[2-(N-ethylanilino)-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

858.39386 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.40114 286.7
[M+Na]+ 881.38308 292.7
[M+NH4]+ 876.42768 289.9
[M+K]+ 897.35702 296.6
[M-H]- 857.38658 287.4
[M+Na-2H]- 879.36853 294.3
[M]+ 858.39331 288.8
[M]- 858.39441 288.8
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.