CID 6446194

Rifamycin b methylpiperidinylamide

Structural Information

Molecular Formula
C45H61N3O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=CC(=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)OCC(=O)N(C)N5CCCCC5)\C
InChI
InChI=1S/C45H61N3O13/c1-23-15-14-16-24(2)44(56)46-30-21-32(58-22-33(50)47(9)48-18-12-11-13-19-48)34-35(40(30)54)39(53)28(6)42-36(34)43(55)45(8,61-42)59-20-17-31(57-10)25(3)41(60-29(7)49)27(5)38(52)26(4)37(23)51/h14-17,20-21,23,25-27,31,37-38,41,51-54H,11-13,18-19,22H2,1-10H3,(H,46,56)/b15-14+,20-17+,24-16+
InChIKey
VVKNGTOZYKZGCJ-DKQCSNODSA-N
Compound name
[(9E,19E,21E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(piperidin-1-yl)amino]-2-oxoethoxy]-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

851.4204 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.42768 286.1
[M+Na]+ 874.40962 292.0
[M+NH4]+ 869.45422 289.1
[M+K]+ 890.38356 296.1
[M-H]- 850.41312 286.4
[M+Na-2H]- 872.39507 293.1
[M]+ 851.41985 288.0
[M]- 851.42095 288.0
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.