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
2
Annotation Hits

4
References

8
Patents

754.3313 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.338576 267.6
[M+Na]+ 777.320518 273.4
[M-H]- 753.324024 263.7
[M+NH4]+ 772.365123 268.4
[M+K]+ 793.294458 260.2
[M+H-H2O]+ 737.328560 253.9
[M+HCOO]- 799.329501 269.7
[M+CH3COO]- 813.345151 272.4
[M+Na-2H]- 775.305966 272.1
[M]+ 754.33075142 278.7
[M]- 754.33184858 278.7
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

patents stripe