CID 135524761

Rifabutin-n-oxide

Structural Information

Molecular Formula
C46H62N4O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CC[N+](CC5)(CC(C)C)[O-])C6=C(C(=C3O)C)O[C@@](C6=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)O)/C
InChI
InChI=1S/C46H62N4O12/c1-22(2)21-50(58)18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,62-42)60-20-15-30(59-11)25(5)41(61-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/b13-12+,20-15+,24-14-,47-36?/t23-,25+,26+,27+,30-,37-,38+,41+,45-,46?,50?/m0/s1
InChIKey
UBPYVPQJPANOCW-MOKKPMHTSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxido-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidin-1-ium]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

862.4364 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.44368 263.8
[M+Na]+ 885.42562 272.6
[M-H]- 861.42912 261.6
[M+NH4]+ 880.47022 266.6
[M+K]+ 901.39956 255.5
[M+H-H2O]+ 845.43366 246.5
[M+HCOO]- 907.43460 267.8
[M+CH3COO]- 921.45025 270.9
[M+Na-2H]- 883.41107 276.6
[M]+ 862.43585 291.0
[M]- 862.43695 291.0
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.