CID 6438464

Rifamycin b diethylmethylhydrazide

Structural Information

Molecular Formula
C44H61N3O13
SMILES
CCN(CC)N(C)C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C44H61N3O13/c1-13-47(14-2)46(11)32(49)21-57-31-20-29-39(53)34-33(31)35-41(27(8)38(34)52)60-44(10,42(35)54)58-19-18-30(56-12)24(5)40(59-28(9)48)26(7)37(51)25(6)36(50)22(3)16-15-17-23(4)43(55)45-29/h15-20,22,24-26,30,36-37,40,50-53H,13-14,21H2,1-12H3,(H,45,55)/b16-15+,19-18+,23-17-/t22-,24+,25+,26+,30-,36-,37+,40+,44-/m0/s1
InChIKey
GROZNEAJQBFNOY-IBORACKYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[diethylamino(methyl)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

839.4204 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.42768 278.5
[M+Na]+ 862.40962 283.6
[M-H]- 838.41312 276.3
[M+NH4]+ 857.45422 279.7
[M+K]+ 878.38356 270.0
[M+H-H2O]+ 822.41766 263.7
[M+HCOO]- 884.41860 280.7
[M+CH3COO]- 898.43425 283.1
[M+Na-2H]- 860.39507 286.6
[M]+ 839.41985 295.4
[M]- 839.42095 295.4
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.