CID 135483776

3-formylrifamycin sv o-propyloxime

Structural Information

Molecular Formula
C41H54N2O13
SMILES
CCCO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C41H54N2O13/c1-11-16-54-42-18-26-31-36(49)29-28(35(26)48)30-38(24(7)34(29)47)56-41(9,39(30)50)53-17-15-27(52-10)21(4)37(55-25(8)44)23(6)33(46)22(5)32(45)19(2)13-12-14-20(3)40(51)43-31/h12-15,17-19,21-23,27,32-33,37,45-49H,11,16H2,1-10H3,(H,43,51)/b13-12+,17-15+,20-14-,42-18+/t19-,21+,22+,23+,27-,32-,33+,37+,41-/m0/s1
InChIKey
IGFJBHMOTKEASA-YXRUANLVSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-propoxyiminomethyl]-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

1
References

0
Patents

782.3626 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.36988 275.5
[M+Na]+ 805.35182 280.8
[M+NH4]+ 800.39642 277.9
[M+K]+ 821.32576 284.8
[M-H]- 781.35532 274.9
[M+Na-2H]- 803.33727 281.1
[M]+ 782.36205 276.6
[M]- 782.36315 276.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.