CID 135899539

3-(4-cyclobutyl-1-piperazinyl)iminomethylrifamycin sv

Structural Information

Molecular Formula
C46H62N4O12
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C6CCC6)\C
InChI
InChI=1S/C46H62N4O12/c1-23-12-10-13-24(2)45(58)48-36-31(22-47-50-19-17-49(18-20-50)30-14-11-15-30)40(55)33-34(41(36)56)39(54)28(6)43-35(33)44(57)46(8,62-43)60-21-16-32(59-9)25(3)42(61-29(7)51)27(5)38(53)26(4)37(23)52/h10,12-13,16,21-23,25-27,30,32,37-38,42,52-56H,11,14-15,17-20H2,1-9H3,(H,48,58)/b12-10+,21-16+,24-13+,47-22+
InChIKey
YVMFFWRWROZJTP-KEGRAMFISA-N
Compound name
[(9E,19E,21E)-26-[(E)-(4-cyclobutylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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

3
Patents

862.4364 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.44368 289.9
[M+Na]+ 885.42562 294.9
[M-H]- 861.42912 283.4
[M+NH4]+ 880.47022 289.4
[M+K]+ 901.39956 280.7
[M+H-H2O]+ 845.43366 273.8
[M+HCOO]- 907.43460 290.2
[M+CH3COO]- 921.45025 292.3
[M+Na-2H]- 883.41107 290.4
[M]+ 862.43585 299.7
[M]- 862.43695 299.7
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

patents stripe