CID 5278456

N'-acetyl-rifabutinol

Structural Information

Molecular Formula
C48H66N4O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4(N3C(=O)C)CCN(CC4)CC(C)C)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/C48H66N4O12/c1-23(2)22-51-19-17-48(18-20-51)50-36-33-34-41(57)29(8)44-35(33)45(59)47(11,64-44)62-21-16-32(61-12)26(5)43(63-31(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)52(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-/m0/s1
InChIKey
JGTMLLYSHFUESK-SLHMMDRBSA-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)-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'-piperidine]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

890.4677 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.47498 281.8
[M+Na]+ 913.45692 288.4
[M-H]- 889.46042 277.8
[M+NH4]+ 908.50152 282.5
[M+K]+ 929.43086 271.6
[M+H-H2O]+ 873.46496 262.2
[M+HCOO]- 935.46590 283.3
[M+CH3COO]- 949.48155 286.1
[M+Na-2H]- 911.44237 287.7
[M]+ 890.46715 296.5
[M]- 890.46825 296.5
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.