CID 6444644

Rifamycin b morpholide

Structural Information

Molecular Formula
C43H56N2O14
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)N5CCOCC5)\C
InChI
InChI=1S/C43H56N2O14/c1-21-11-10-12-22(2)42(53)44-28-19-30(56-20-31(47)45-14-17-55-18-15-45)32-33(38(28)51)37(50)26(6)40-34(32)41(52)43(8,59-40)57-16-13-29(54-9)23(3)39(58-27(7)46)25(5)36(49)24(4)35(21)48/h10-13,16,19,21,23-25,29,35-36,39,48-51H,14-15,17-18,20H2,1-9H3,(H,44,53)/b11-10+,16-13+,22-12+
InChIKey
UBVRPYUWNUNSCJ-WKWMVNMVSA-N
Compound name
[(9E,19E,21E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-(2-morpholin-4-yl-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

824.37317 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.38045 279.8
[M+Na]+ 847.36239 285.3
[M+NH4]+ 842.40699 282.3
[M+K]+ 863.33633 290.8
[M-H]- 823.36589 279.5
[M+Na-2H]- 845.34784 286.6
[M]+ 824.37262 281.1
[M]- 824.37372 281.1
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.