CID 6444779

Rifamycin b dimethylethylhydrazide

Structural Information

Molecular Formula
C43H59N3O13
SMILES
CCN(C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C/C=C/C(C(C(C(C(C(C(C(/C=C/OC4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O)N(C)C
InChI
InChI=1S/C43H59N3O13/c1-13-46(45(10)11)31(48)20-56-30-19-28-38(52)33-32(30)34-40(26(7)37(33)51)59-43(9,41(34)53)57-18-17-29(55-12)23(4)39(58-27(8)47)25(6)36(50)24(5)35(49)21(2)15-14-16-22(3)42(54)44-28/h14-19,21,23-25,29,35-36,39,49-52H,13,20H2,1-12H3,(H,44,54)/b15-14+,18-17+,22-16+
InChIKey
JJFRSXARWAFDCT-ZDOWLDHSSA-N
Compound name
[(9E,19E,21E)-27-[2-[dimethylamino(ethyl)amino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-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

825.4048 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.41208 276.5
[M+Na]+ 848.39402 281.6
[M-H]- 824.39752 274.3
[M+NH4]+ 843.43862 277.7
[M+K]+ 864.36796 268.1
[M+H-H2O]+ 808.40206 261.8
[M+HCOO]- 870.40300 278.7
[M+CH3COO]- 884.41865 281.2
[M+Na-2H]- 846.37947 284.5
[M]+ 825.40425 293.4
[M]- 825.40535 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.