CID 171358954

Rifasutenizol

Structural Information

Molecular Formula
C48H61N7O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=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)C5=NC6(CCN(CC6)CCN7C(=NC=C7[N+](=O)[O-])C)N=C25)O)/C
InChI
InChI=1S/C48H61N7O13/c1-23-12-11-13-24(2)46(62)50-38-37-36(51-48(52-37)15-17-53(18-16-48)19-20-54-29(7)49-22-32(54)55(63)64)33-34(42(38)60)41(59)28(6)44-35(33)45(61)47(9,68-44)66-21-14-31(65-10)25(3)43(67-30(8)56)27(5)40(58)26(4)39(23)57/h11-14,21-23,25-27,31,39-40,43,57-60H,15-20H2,1-10H3,(H,50,62)/b12-11+,21-14+,24-13-/t23-,25-,26+,27-,31-,39-,40+,43+,47-/m0/s1
InChIKey
OZUTUJQHZGJOKZ-BTBHCDLXSA-N
Compound name
[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-6,23-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(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

943.43274 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.44002 265.4
[M+Na]+ 966.42196 274.8
[M-H]- 942.42546 262.5
[M+NH4]+ 961.46656 268.3
[M+K]+ 982.39590 260.3
[M+H-H2O]+ 926.43000 247.8
[M+HCOO]- 988.43094 269.3
[M+CH3COO]- 1002.4466 272.2
[M+Na-2H]- 964.40741 273.2
[M]+ 943.43219 295.8
[M]- 943.43329 295.8
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.