CID 135511050

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

Structural Information

Molecular Formula
C51H64N4O13
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)N7CCN(CC7)C(C)(C)C)O3)/C
InChI
InChI=1S/C51H64N4O13/c1-24-14-13-15-25(2)49(63)53-40-44(61)36-35(39-47(40)67-34-23-31(22-32(57)38(34)52-39)54-17-19-55(20-18-54)50(8,9)10)37-46(29(6)43(36)60)68-51(11,48(37)62)65-21-16-33(64-12)26(3)45(66-30(7)56)28(5)42(59)27(4)41(24)58/h13-16,21-24,26-28,33,41-42,45,58-60,62H,17-20H2,1-12H3,(H,53,63)/b14-13+,21-16+,25-15-/t24-,26+,27+,28+,33-,41-,42+,45+,51-/m0/s1
InChIKey
NKDQPGLCNSFRCJ-BDSYRQRVSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-tert-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

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.45424 282.3
[M+Na]+ 963.43618 291.2
[M-H]- 939.43968 278.4
[M+NH4]+ 958.48078 284.1
[M+K]+ 979.41012 271.1
[M+H-H2O]+ 923.44422 265.8
[M+HCOO]- 985.44516 285.0
[M+CH3COO]- 999.46081 287.7
[M+Na-2H]- 961.42163 291.2
[M]+ 940.44641 303.1
[M]- 940.44751 303.1
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.