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 268.5
[M+Na]+ 847.36239 273.2
[M-H]- 823.36589 263.7
[M+NH4]+ 842.40699 268.7
[M+K]+ 863.33633 259.9
[M+H-H2O]+ 807.37043 255.1
[M+HCOO]- 869.37137 270.0
[M+CH3COO]- 883.38702 272.7
[M+Na-2H]- 845.34784 271.6
[M]+ 824.37262 279.3
[M]- 824.37372 279.3
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.