CID 6476356

Rifamycin b, n-ethyl-n-(4-morpholinyl)-amide

Structural Information

Molecular Formula
C45H61N3O14
SMILES
CCN(C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O)N5CCOCC5
InChI
InChI=1S/C45H61N3O14/c1-11-48(47-16-19-58-20-17-47)33(50)22-59-32-21-30-40(54)35-34(32)36-42(28(7)39(35)53)62-45(9,43(36)55)60-18-15-31(57-10)25(4)41(61-29(8)49)27(6)38(52)26(5)37(51)23(2)13-12-14-24(3)44(56)46-30/h12-15,18,21,23,25-27,31,37-38,41,51-54H,11,16-17,19-20,22H2,1-10H3,(H,46,56)/b13-12+,18-15+,24-14-/t23-,25+,26+,27+,31-,37-,38+,41+,45-/m0/s1
InChIKey
SJRQKCDADWTMQB-VIYBNETMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[ethyl(morpholin-4-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

867.41534 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.42262 273.7
[M+Na]+ 890.40456 278.0
[M-H]- 866.40806 269.4
[M+NH4]+ 885.44916 274.1
[M+K]+ 906.37850 265.0
[M+H-H2O]+ 850.41260 259.9
[M+HCOO]- 912.41354 275.2
[M+CH3COO]- 926.42919 277.8
[M+Na-2H]- 888.39001 279.2
[M]+ 867.41479 287.2
[M]- 867.41589 287.2
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.