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 271.7
[M+Na]+ 805.35182 277.5
[M-H]- 781.35532 267.8
[M+NH4]+ 800.39642 272.4
[M+K]+ 821.32576 264.1
[M+H-H2O]+ 765.35986 257.9
[M+HCOO]- 827.36080 273.6
[M+CH3COO]- 841.37645 276.3
[M+Na-2H]- 803.33727 276.3
[M]+ 782.36205 282.9
[M]- 782.36315 282.9
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.