CID 135554519

Rifamycin af/mo

Structural Information

Molecular Formula
C39H50N2O13
SMILES
C[C@H]1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/OC)\C
InChI
InChI=1S/C39H50N2O13/c1-17-12-11-13-18(2)38(49)41-29-24(16-40-51-10)33(46)26-27(34(29)47)32(45)22(6)36-28(26)37(48)39(8,54-36)52-15-14-25(50-9)19(3)35(53-23(7)42)21(5)31(44)20(4)30(17)43/h11-17,19-21,25,30-31,35,43-47H,1-10H3,(H,41,49)/b12-11+,15-14+,18-13+,40-16+/t17-,19+,20+,21+,25-,30-,31+,35+,39-/m0/s1
InChIKey
GESKBSXUIDEVON-XJVTUKPLSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-methoxyiminomethyl]-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

754.3313 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.33858 270.7
[M+Na]+ 777.32052 276.0
[M+NH4]+ 772.36512 273.1
[M+K]+ 793.29446 280.3
[M-H]- 753.32402 270.1
[M+Na-2H]- 775.30597 276.4
[M]+ 754.33075 271.8
[M]- 754.33185 271.8
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.