CID 5278457

N'-acetyl-rifabutin

Structural Information

Molecular Formula
C48H64N4O12
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(=O)[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)C)O)/C
InChI
InChI=1S/C48H64N4O12/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/h13-16,21,23-24,26-28,32,39-40,43,55-57H,17-20,22H2,1-12H3,(H,49,60)/b14-13+,21-16+,25-15-/t24-,26+,27+,28+,32-,39-,40+,43+,47-/m0/s1
InChIKey
YKNWRGUHSWCELA-KVFOHOALSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[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

2
References

0
Patents

888.4521 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.45938 280.6
[M+Na]+ 911.44132 287.1
[M-H]- 887.44482 276.8
[M+NH4]+ 906.48592 281.3
[M+K]+ 927.41526 269.8
[M+H-H2O]+ 871.44936 261.0
[M+HCOO]- 933.45030 282.1
[M+CH3COO]- 947.46595 284.9
[M+Na-2H]- 909.42677 286.3
[M]+ 888.45155 295.3
[M]- 888.45265 295.3
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.