CID 5278458

N-oxide of rifabutinol

Structural Information

Molecular Formula
C48H66N4O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4(N3C(=O)C)CC[N+](CC4)(CC(C)C)[O-])C5=C(C2=O)C(=C(C6=C5C([C@](O6)(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)/C
InChI
InChI=1S/C48H66N4O13/c1-23(2)22-52(61)19-17-48(18-20-52)50-36-33-34-41(57)29(8)44-35(33)45(59)47(11,65-44)63-21-16-32(62-12)26(5)43(64-31(10)54)28(7)40(56)27(6)39(55)24(3)14-13-15-25(4)46(60)49-37(42(34)58)38(36)51(48)30(9)53/h13-16,21,23-24,26-28,32,39-40,43,45,55-57,59H,17-20,22H2,1-12H3,(H,49,60)/b14-13+,21-16+,25-15-/t24-,26+,27+,28+,32-,39-,40+,43+,45?,47-,48?,52?/m0/s1
InChIKey
AABQCOVEPDFSBH-SQIFBEIVSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxido-23,32-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidin-1-ium]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

906.46265 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.46993 271.5
[M+Na]+ 929.45187 279.0
[M-H]- 905.45537 269.6
[M+NH4]+ 924.49647 273.9
[M+K]+ 945.42581 261.9
[M+H-H2O]+ 889.45991 254.2
[M+HCOO]- 951.46085 274.9
[M+CH3COO]- 965.47650 277.9
[M+Na-2H]- 927.43732 285.9
[M]+ 906.46210 297.6
[M]- 906.46320 297.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.