CID 6445650

Rifamycin b butylethylamide

Structural Information

Molecular Formula
C45H62N2O13
SMILES
CCCCN(CC)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/C45H62N2O13/c1-12-14-19-47(13-2)33(49)22-57-32-21-30-40(53)35-34(32)36-42(28(8)39(35)52)60-45(10,43(36)54)58-20-18-31(56-11)25(5)41(59-29(9)48)27(7)38(51)26(6)37(50)23(3)16-15-17-24(4)44(55)46-30/h15-18,20-21,23,25-27,31,37-38,41,50-53H,12-14,19,22H2,1-11H3,(H,46,55)/b16-15+,20-18+,24-17+
InChIKey
IIGTXFDSGPRJHN-LDWDIQANSA-N
Compound name
[(9E,19E,21E)-27-[2-[butyl(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

838.4252 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.43248 279.4
[M+Na]+ 861.41442 285.0
[M-H]- 837.41792 276.8
[M+NH4]+ 856.45902 280.4
[M+K]+ 877.38836 270.7
[M+H-H2O]+ 821.42246 264.8
[M+HCOO]- 883.42340 281.4
[M+CH3COO]- 897.43905 283.9
[M+Na-2H]- 859.39987 285.4
[M]+ 838.42465 293.8
[M]- 838.42575 293.8
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.