CID 135459759

Rifampicin, 3-((1e,2e)-(1-(ethyl(methyl)amino)ethylidene)hydrazono)methyl-

Structural Information

Molecular Formula
C43H58N4O12
SMILES
CCN(C)/C(=N/N=C/C1=C2C(=C3C(=C1O)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]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O)/C
InChI
InChI=1S/C43H58N4O12/c1-13-47(11)26(8)46-44-19-28-33-38(53)31-30(37(28)52)32-40(25(7)36(31)51)59-43(10,41(32)54)57-18-17-29(56-12)22(4)39(58-27(9)48)24(6)35(50)23(5)34(49)20(2)15-14-16-21(3)42(55)45-33/h14-20,22-24,29,34-35,39,49-53H,13H2,1-12H3,(H,45,55)/b15-14+,18-17+,21-16-,44-19+,46-26+/t20-,22+,23+,24+,29-,34-,35+,39+,43-/m0/s1
InChIKey
OOEDVEIBYHTPTB-HGILPXOZSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-1-[ethyl(methyl)amino]ethylidenehydrazinylidene]methyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.40515 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.41243 275.6
[M+Na]+ 845.39437 280.8
[M-H]- 821.39787 272.8
[M+NH4]+ 840.43897 276.8
[M+K]+ 861.36831 268.2
[M+H-H2O]+ 805.40241 261.0
[M+HCOO]- 867.40335 277.8
[M+CH3COO]- 881.41900 280.3
[M+Na-2H]- 843.37982 284.9
[M]+ 822.40460 292.6
[M]- 822.40570 292.6
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.