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 283.9
[M+Na]+ 874.40962 288.7
[M-H]- 850.41312 279.5
[M+NH4]+ 869.45422 284.1
[M+K]+ 890.38356 274.5
[M+H-H2O]+ 834.41766 267.9
[M+HCOO]- 896.41860 285.0
[M+CH3COO]- 910.43425 287.4
[M+Na-2H]- 872.39507 287.4
[M]+ 851.41985 297.3
[M]- 851.42095 297.3
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.