CID 135554506

3-formylrifamycin sv o-(2-ethylprop-2-enyl)oxime

Structural Information

Molecular Formula
C43H56N2O13
SMILES
CCC(=C)CO/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/C43H56N2O13/c1-12-20(2)19-56-44-18-28-33-38(51)31-30(37(28)50)32-40(26(8)36(31)49)58-43(10,41(32)52)55-17-16-29(54-11)23(5)39(57-27(9)46)25(7)35(48)24(6)34(47)21(3)14-13-15-22(4)42(53)45-33/h13-18,21,23-25,29,34-35,39,47-51H,2,12,19H2,1,3-11H3,(H,45,53)/b14-13+,17-16+,22-15+,44-18+
InChIKey
CYTQNUUWMFXXOL-FLQNQMOMSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-2-methylidenebutoxyiminomethyl]-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

808.37823 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.38551 279.2
[M+Na]+ 831.36745 284.7
[M+NH4]+ 826.41205 281.9
[M+K]+ 847.34139 288.6
[M-H]- 807.37095 279.0
[M+Na-2H]- 829.35290 285.6
[M]+ 808.37768 280.7
[M]- 808.37878 280.7
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.