CID 135453773

3'-hydroxy-5'-(4-butyl-1-piperazinyl)benzoxazinorifamycin

Structural Information

Molecular Formula
C51H64N4O13
SMILES
CCCCN1CCN(CC1)C2=CC(=O)C3=NC4=C5C6=C(C(=C7C5=C([C@](O7)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)NC(=C4OC3=C2)C6=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O)C)O
InChI
InChI=1S/C51H64N4O13/c1-11-12-17-54-18-20-55(21-19-54)32-23-33(57)39-35(24-32)67-48-40(52-39)36-37-44(60)30(7)47-38(36)49(62)51(9,68-47)65-22-16-34(64-10)27(4)46(66-31(8)56)29(6)43(59)28(5)42(58)25(2)14-13-15-26(3)50(63)53-41(48)45(37)61/h13-16,22-25,27-29,34,42-43,46,58-60,62H,11-12,17-21H2,1-10H3,(H,53,63)/b14-13+,22-16+,26-15-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1
InChIKey
OIRJNOOSSPGBCT-ZPMVDLLNSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-butylpiperazin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-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

940.44696 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.45424 281.4
[M+Na]+ 963.43618 289.7
[M-H]- 939.43968 276.8
[M+NH4]+ 958.48078 282.9
[M+K]+ 979.41012 270.6
[M+H-H2O]+ 923.44422 265.1
[M+HCOO]- 985.44516 283.8
[M+CH3COO]- 999.46081 286.5
[M+Na-2H]- 961.42163 290.5
[M]+ 940.44641 301.8
[M]- 940.44751 301.8
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.