CID 135453766

5'-hexamethyleneiminylbenzoxazinorifamycin

Structural Information

Molecular Formula
C49H59N3O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4=C(O3)C=C(C=C4)N5CCCCCC5)C6=C7C(=C(C(=O)C6=C2O)C)O[C@@](C7=O)(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
InChI
InChI=1S/C49H59N3O12/c1-24-15-14-16-25(2)48(59)51-39-43(57)36-35(38-46(39)63-34-23-31(17-18-32(34)50-38)52-20-12-10-11-13-21-52)37-45(29(6)42(36)56)64-49(8,47(37)58)61-22-19-33(60-9)26(3)44(62-30(7)53)28(5)41(55)27(4)40(24)54/h14-19,22-24,26-28,33,40-41,44,54-55,57H,10-13,20-21H2,1-9H3,(H,51,59)/b15-14+,22-19+,25-16-/t24-,26+,27+,28+,33-,40-,41+,44+,49-/m0/s1
InChIKey
CAPIQTFXKVCZGG-AWXRKQRMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(azepan-1-yl)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

881.40985 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.41713 271.8
[M+Na]+ 904.39907 273.4
[M-H]- 880.40257 264.9
[M+NH4]+ 899.44367 269.9
[M+K]+ 920.37301 248.7
[M+H-H2O]+ 864.40711 250.9
[M+HCOO]- 926.40805 271.1
[M+CH3COO]- 940.42370 274.0
[M+Na-2H]- 902.38452 278.5
[M]+ 881.40930 286.5
[M]- 881.41040 286.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.