CID 6444774

Rifamycin b ethylmethylamide

Structural Information

Molecular Formula
C42H56N2O13
SMILES
CCN(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/C42H56N2O13/c1-12-44(10)30(46)19-54-29-18-27-37(50)32-31(29)33-39(25(7)36(32)49)57-42(9,40(33)51)55-17-16-28(53-11)22(4)38(56-26(8)45)24(6)35(48)23(5)34(47)20(2)14-13-15-21(3)41(52)43-27/h13-18,20,22-24,28,34-35,38,47-50H,12,19H2,1-11H3,(H,43,52)/b14-13+,17-16+,21-15+
InChIKey
MQKJESAEXVBCTC-ZUORCDGESA-N
Compound name
[(9E,19E,21E)-27-[2-[ethyl(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

796.37823 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.38551 273.4
[M+Na]+ 819.36745 278.9
[M-H]- 795.37095 270.7
[M+NH4]+ 814.41205 274.5
[M+K]+ 835.34139 264.9
[M+H-H2O]+ 779.37549 258.9
[M+HCOO]- 841.37643 275.6
[M+CH3COO]- 855.39208 278.2
[M+Na-2H]- 817.35290 279.1
[M]+ 796.37768 287.7
[M]- 796.37878 287.7
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.