CID 135466949

5'-(3-methylpiperidinyl)benzoxazinorifamycin

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)N5CCCC(C5)C)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/c1-23-13-12-19-52(22-23)31-16-17-32-34(21-31)63-46-38(50-32)35-36-42(56)29(7)45-37(35)47(58)49(9,64-45)61-20-18-33(60-10)26(4)44(62-30(8)53)28(6)41(55)27(5)40(54)24(2)14-11-15-25(3)48(59)51-39(46)43(36)57/h11,14-18,20-21,23-24,26-28,33,40-41,44,54-55,57H,12-13,19,22H2,1-10H3,(H,51,59)/b14-11+,20-18+,25-15-/t23?,24-,26+,27+,28+,33-,40-,41+,44+,49-/m0/s1
InChIKey
OEIOYXWIVXVFAV-VCLHBPEZSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(3-methylpiperidin-1-yl)-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

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.41713 279.2
[M+Na]+ 904.39907 287.2
[M-H]- 880.40257 275.6
[M+NH4]+ 899.44367 280.9
[M+K]+ 920.37301 269.6
[M+H-H2O]+ 864.40711 262.7
[M+HCOO]- 926.40805 281.9
[M+CH3COO]- 940.42370 284.7
[M+Na-2H]- 902.38452 289.9
[M]+ 881.40930 299.3
[M]- 881.41040 299.3
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.