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

1
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

patents stripe