CID 6446192

Rifamycin b dibutylpropylhydrazide

Structural Information

Molecular Formula
C50H73N3O13
SMILES
CCCCN(CCCC)N(C(C)C)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
InChI
InChI=1S/C50H73N3O13/c1-14-16-22-52(23-17-15-2)53(27(3)4)38(55)26-63-37-25-35-45(59)40-39(37)41-47(33(10)44(40)58)66-50(12,48(41)60)64-24-21-36(62-13)30(7)46(65-34(11)54)32(9)43(57)31(8)42(56)28(5)19-18-20-29(6)49(61)51-35/h18-21,24-25,27-28,30-32,36,42-43,46,56-59H,14-17,22-23,26H2,1-13H3,(H,51,61)/b19-18+,24-21+,29-20+
InChIKey
KFAXTFBQTWEEJB-NWGZDENLSA-N
Compound name
[(9E,19E,21E)-27-[2-[(dibutylamino)-propan-2-ylamino]-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

923.51434 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.52162 299.6
[M+Na]+ 946.50356 305.6
[M+NH4]+ 941.54816 303.1
[M+K]+ 962.47750 308.0
[M-H]- 922.50706 300.5
[M+Na-2H]- 944.48901 307.3
[M]+ 923.51379 302.1
[M]- 923.51489 302.1
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.