CID 135511048

3'-hydroxy-5'-piperidinbenzoxazinorifamycin

Structural Information

Molecular Formula
C48H57N3O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(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)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCCCC7)O3)/C
InChI
InChI=1S/C48H57N3O13/c1-22-14-13-15-23(2)47(59)50-38-42(57)34-33(37-45(38)63-32-21-29(20-30(53)36(32)49-37)51-17-11-10-12-18-51)35-44(27(6)41(34)56)64-48(8,46(35)58)61-19-16-31(60-9)24(3)43(62-28(7)52)26(5)40(55)25(4)39(22)54/h13-16,19-22,24-26,31,39-40,43,54-56,58H,10-12,17-18H2,1-9H3,(H,50,59)/b14-13+,19-16+,23-15-/t22-,24+,25+,26+,31-,39-,40+,43+,48-/m0/s1
InChIKey
RBKYCEDKDHWKTK-GZGNQKASSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-30-piperidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

883.38916 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.39644 276.2
[M+Na]+ 906.37838 284.5
[M-H]- 882.38188 272.8
[M+NH4]+ 901.42298 278.1
[M+K]+ 922.35232 267.1
[M+H-H2O]+ 866.38642 259.8
[M+HCOO]- 928.38736 279.1
[M+CH3COO]- 942.40301 282.0
[M+Na-2H]- 904.36383 286.6
[M]+ 883.38861 296.9
[M]- 883.38971 296.9
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.