CID 6450861

Rifamycin b, n-(4-morpholinyl)amide

Structural Information

Molecular Formula
C43H57N3O14
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)NN5CCOCC5)/C
InChI
InChI=1S/C43H57N3O14/c1-21-11-10-12-22(2)42(54)44-28-19-30(57-20-31(48)45-46-14-17-56-18-15-46)32-33(38(28)52)37(51)26(6)40-34(32)41(53)43(8,60-40)58-16-13-29(55-9)23(3)39(59-27(7)47)25(5)36(50)24(4)35(21)49/h10-13,16,19,21,23-25,29,35-36,39,49-52H,14-15,17-18,20H2,1-9H3,(H,44,54)(H,45,48)/b11-10+,16-13+,22-12-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/m0/s1
InChIKey
ZGRPZDSOGQCHPK-BZUIVQGESA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-(morpholin-4-ylamino)-2-oxoethoxy]-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

839.38403 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.39131 268.9
[M+Na]+ 862.37325 273.2
[M-H]- 838.37675 263.7
[M+NH4]+ 857.41785 269.0
[M+K]+ 878.34719 261.0
[M+H-H2O]+ 822.38129 255.3
[M+HCOO]- 884.38223 270.2
[M+CH3COO]- 898.39788 272.9
[M+Na-2H]- 860.35870 273.5
[M]+ 839.38348 280.6
[M]- 839.38458 280.6
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.