CID 135475459

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

Structural Information

Molecular Formula
C49H60N4O13
SMILES
CCN1CCN(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/C49H60N4O13/c1-11-52-16-18-53(19-17-52)30-21-31(55)37-33(22-30)65-46-38(50-37)34-35-42(58)28(7)45-36(34)47(60)49(9,66-45)63-20-15-32(62-10)25(4)44(64-29(8)54)27(6)41(57)26(5)40(56)23(2)13-12-14-24(3)48(61)51-39(46)43(35)59/h12-15,20-23,25-27,32,40-41,44,56-58,60H,11,16-19H2,1-10H3,(H,51,61)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,32-,40-,41+,44+,49-/m0/s1
InChIKey
RSGFXVPMCMCRDH-WVDMLYERSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-ethylpiperazin-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

912.4157 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.42298 276.7
[M+Na]+ 935.40492 285.0
[M-H]- 911.40842 272.1
[M+NH4]+ 930.44952 278.3
[M+K]+ 951.37886 266.1
[M+H-H2O]+ 895.41296 260.6
[M+HCOO]- 957.41390 279.2
[M+CH3COO]- 971.42955 282.1
[M+Na-2H]- 933.39037 285.6
[M]+ 912.41515 297.0
[M]- 912.41625 297.0
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.