CID 136035348

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

Structural Information

Molecular Formula
C42H54N2O13
SMILES
C/C=C/CO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H](C([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/C42H54N2O13/c1-11-12-17-55-43-19-27-32-37(50)30-29(36(27)49)31-39(25(7)35(30)48)57-42(9,40(31)51)54-18-16-28(53-10)22(4)38(56-26(8)45)24(6)34(47)23(5)33(46)20(2)14-13-15-21(3)41(52)44-32/h11-16,18-20,22-24,28,33-34,38,46-50H,17H2,1-10H3,(H,44,52)/b12-11+,14-13+,18-16+,21-15+,43-19+/t20-,22+,23+,24+,28-,33-,34+,38?,42-/m0/s1
InChIKey
XYOBOMQKFBXUHF-BDRVZWLDSA-N
Compound name
[(7S,9E,11S,12R,14R,15R,16R,17S,18S,19E,21E)-26-[(E)-[(E)-but-2-enoxy]iminomethyl]-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

794.3626 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.36988 276.5
[M+Na]+ 817.35182 281.9
[M+NH4]+ 812.39642 279.0
[M+K]+ 833.32576 285.8
[M-H]- 793.35532 276.1
[M+Na-2H]- 815.33727 282.4
[M]+ 794.36205 277.8
[M]- 794.36315 277.8
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.