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 269.7
[M+Na]+ 791.33612 275.5
[M-H]- 767.33962 265.8
[M+NH4]+ 786.38072 270.4
[M+K]+ 807.31006 262.2
[M+H-H2O]+ 751.34416 255.9
[M+HCOO]- 813.34510 271.6
[M+CH3COO]- 827.36075 274.3
[M+Na-2H]- 789.32157 274.2
[M]+ 768.34635 280.8
[M]- 768.34745 280.8
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.