CID 6473882

Rifamexil

Structural Information

Molecular Formula
C42H55N3O11S
SMILES
CCN(CC)C1=NC2=C(S1)C3=C(C4=C2C5=C(C(=C4O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N3)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/b15-14+,18-17+,20-16-/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1
InChIKey
QTLQVMGAXZJADU-ZRWMMNBYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-(diethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1434
Patents

809.3557 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.36298 270.0
[M+Na]+ 832.34492 280.1
[M-H]- 808.34842 269.6
[M+NH4]+ 827.38952 273.4
[M+K]+ 848.31886 266.1
[M+H-H2O]+ 792.35296 252.7
[M+HCOO]- 854.35390 274.4
[M+CH3COO]- 868.36955 277.3
[M+Na-2H]- 830.33037 281.1
[M]+ 809.35515 293.4
[M]- 809.35625 293.4
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