CID 6444651

Rifamycin b piperidide

Structural Information

Molecular Formula
C44H58N2O13
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)N5CCCCC5)\C
InChI
InChI=1S/C44H58N2O13/c1-22-14-13-15-23(2)43(54)45-29-20-31(56-21-32(48)46-17-11-10-12-18-46)33-34(39(29)52)38(51)27(6)41-35(33)42(53)44(8,59-41)57-19-16-30(55-9)24(3)40(58-28(7)47)26(5)37(50)25(4)36(22)49/h13-16,19-20,22,24-26,30,36-37,40,49-52H,10-12,17-18,21H2,1-9H3,(H,45,54)/b14-13+,19-16+,23-15+
InChIKey
IRRNPBXDKFHKSC-BFKGEMDOSA-N
Compound name
[(9E,19E,21E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-(2-oxo-2-piperidin-1-ylethoxy)-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

822.39386 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.40114 280.9
[M+Na]+ 845.38308 286.1
[M-H]- 821.38658 276.1
[M+NH4]+ 840.42768 281.0
[M+K]+ 861.35702 271.5
[M+H-H2O]+ 805.39112 265.2
[M+HCOO]- 867.39206 282.0
[M+CH3COO]- 881.40771 284.4
[M+Na-2H]- 843.36853 282.1
[M]+ 822.39331 291.7
[M]- 822.39441 291.7
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.