CID 6444634

Rifamycin b pyrrolidide

Structural Information

Molecular Formula
C43H56N2O13
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)N5CCCC5)\C
InChI
InChI=1S/C43H56N2O13/c1-21-13-12-14-22(2)42(53)44-28-19-30(55-20-31(47)45-16-10-11-17-45)32-33(38(28)51)37(50)26(6)40-34(32)41(52)43(8,58-40)56-18-15-29(54-9)23(3)39(57-27(7)46)25(5)36(49)24(4)35(21)48/h12-15,18-19,21,23-25,29,35-36,39,48-51H,10-11,16-17,20H2,1-9H3,(H,44,53)/b13-12+,18-15+,22-14+
InChIKey
OFFBKACOAWRZCJ-ZZKRLRCBSA-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-pyrrolidin-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

808.37823 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.38551 281.6
[M+Na]+ 831.36745 287.5
[M+NH4]+ 826.41205 284.2
[M+K]+ 847.34139 291.6
[M-H]- 807.37095 281.5
[M+Na-2H]- 829.35290 284.8
[M]+ 808.37768 283.1
[M]- 808.37878 283.1
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.