CID 6450946

Rifamycin b, 2-(4-methylphenyl)hydrazide

Structural Information

Molecular Formula
C46H57N3O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(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)OCC(=O)NNC5=CC=C(C=C5)C)/C
InChI
InChI=1S/C46H57N3O13/c1-22-14-16-30(17-15-22)48-49-34(51)21-59-33-20-31-41(55)36-35(33)37-43(28(7)40(36)54)62-46(9,44(37)56)60-19-18-32(58-10)25(4)42(61-29(8)50)27(6)39(53)26(5)38(52)23(2)12-11-13-24(3)45(57)47-31/h11-20,23,25-27,32,38-39,42,48,52-55H,21H2,1-10H3,(H,47,57)(H,49,51)/b12-11+,19-18+,24-13-/t23-,25+,26+,27+,32-,38-,39+,42+,46-/m0/s1
InChIKey
FGCRDUDDVHGDGJ-YRFZDLBWSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[2-(4-methylphenyl)hydrazinyl]-2-oxoethoxy]-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

859.38916 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.39644 280.1
[M+Na]+ 882.37838 286.6
[M-H]- 858.38188 277.5
[M+NH4]+ 877.42298 281.6
[M+K]+ 898.35232 273.5
[M+H-H2O]+ 842.38642 264.9
[M+HCOO]- 904.38736 282.5
[M+CH3COO]- 918.40301 284.9
[M+Na-2H]- 880.36383 287.4
[M]+ 859.38861 297.3
[M]- 859.38971 297.3
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.