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 274.1
[M+Na]+ 831.36745 279.8
[M-H]- 807.37095 270.9
[M+NH4]+ 826.41205 275.0
[M+K]+ 847.34139 266.0
[M+H-H2O]+ 791.37549 260.0
[M+HCOO]- 853.37643 276.2
[M+CH3COO]- 867.39208 278.7
[M+Na-2H]- 829.35290 279.6
[M]+ 808.37768 287.0
[M]- 808.37878 287.0
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.