CID 6444780

Rifamycin b butyldiethylhydrazide

Structural Information

Molecular Formula
C47H67N3O13
SMILES
CCCCN(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(CC)CC
InChI
InChI=1S/C47H67N3O13/c1-13-16-21-50(49(14-2)15-3)35(52)24-60-34-23-32-42(56)37-36(34)38-44(30(9)41(37)55)63-47(11,45(38)57)61-22-20-33(59-12)27(6)43(62-31(10)51)29(8)40(54)28(7)39(53)25(4)18-17-19-26(5)46(58)48-32/h17-20,22-23,25,27-29,33,39-40,43,53-56H,13-16,21,24H2,1-12H3,(H,48,58)/b18-17+,22-20+,26-19+
InChIKey
KMDQBICJOJZSMS-LLZAMNHCSA-N
Compound name
[(9E,19E,21E)-27-[2-[butyl(diethylamino)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

881.4674 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.47468 292.5
[M+Na]+ 904.45662 298.3
[M+NH4]+ 899.50122 295.7
[M+K]+ 920.43056 301.0
[M-H]- 880.46012 293.0
[M+Na-2H]- 902.44207 299.7
[M]+ 881.46685 294.7
[M]- 881.46795 294.7
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.