CID 135554505

3-formylrifamycin sv o-ethyloxime

Structural Information

Molecular Formula
C40H52N2O13
SMILES
CCO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C(C(/C=C/C=C(/C(=O)N2)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C40H52N2O13/c1-11-53-41-17-25-30-35(48)28-27(34(25)47)29-37(23(7)33(28)46)55-40(9,38(29)49)52-16-15-26(51-10)20(4)36(54-24(8)43)22(6)32(45)21(5)31(44)18(2)13-12-14-19(3)39(50)42-30/h12-18,20-22,26,31-32,36,44-48H,11H2,1-10H3,(H,42,50)/b13-12+,16-15+,19-14+,41-17+
InChIKey
VBCYACKZOYZINP-LCTKBADDSA-N
Compound name
[(9E,19E,21E)-26-[(E)-ethoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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

768.3469 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.35418 273.1
[M+Na]+ 791.33612 278.4
[M+NH4]+ 786.38072 275.5
[M+K]+ 807.31006 282.5
[M-H]- 767.33962 272.5
[M+Na-2H]- 789.32157 278.8
[M]+ 768.34635 274.2
[M]- 768.34745 274.2
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.