CID 6444733

3-morpholinorifamycin sv

Structural Information

Molecular Formula
C41H54N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2N5CCOCC5)O)O)\C
InChI
InChI=1S/C41H54N2O13/c1-19-11-10-12-20(2)40(51)42-30-31(43-14-17-53-18-15-43)36(49)27-28(35(30)48)34(47)24(6)38-29(27)39(50)41(8,56-38)54-16-13-26(52-9)21(3)37(55-25(7)44)23(5)33(46)22(4)32(19)45/h10-13,16,19,21-23,26,32-33,37,45-49H,14-15,17-18H2,1-9H3,(H,42,51)/b11-10+,16-13+,20-12+
InChIKey
CJYAFHWRWQLMEB-XOSXFVNUSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

782.3626 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.36988 273.6
[M+Na]+ 805.35182 278.9
[M+NH4]+ 800.39642 275.8
[M+K]+ 821.32576 284.8
[M-H]- 781.35532 273.0
[M+Na-2H]- 803.33727 279.7
[M]+ 782.36205 274.6
[M]- 782.36315 274.6
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

patents stripe