CID 135554504

3-formylrifamycin sv o-(2-ethoxyethyl)oxime

Structural Information

Molecular Formula
C42H56N2O14
SMILES
CCOCCO/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/C42H56N2O14/c1-11-54-17-18-56-43-19-27-32-37(50)30-29(36(27)49)31-39(25(7)35(30)48)58-42(9,40(31)51)55-16-15-28(53-10)22(4)38(57-26(8)45)24(6)34(47)23(5)33(46)20(2)13-12-14-21(3)41(52)44-32/h12-16,19-20,22-24,28,33-34,38,46-50H,11,17-18H2,1-10H3,(H,44,52)/b13-12+,16-15+,21-14+,43-19+
InChIKey
VQEAERAIVMDRHN-MMPKZAAHSA-N
Compound name
[(9E,19E,21E)-26-[(E)-2-ethoxyethoxyiminomethyl]-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

812.37317 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.38045 274.7
[M+Na]+ 835.36239 280.3
[M-H]- 811.36589 270.7
[M+NH4]+ 830.40699 275.3
[M+K]+ 851.33633 266.8
[M+H-H2O]+ 795.37043 260.9
[M+HCOO]- 857.37137 276.4
[M+CH3COO]- 871.38702 279.0
[M+Na-2H]- 833.34784 279.2
[M]+ 812.37262 285.2
[M]- 812.37372 285.2
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.