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 267.6
[M+Na]+ 777.32052 273.4
[M-H]- 753.32402 263.7
[M+NH4]+ 772.36512 268.4
[M+K]+ 793.29446 260.2
[M+H-H2O]+ 737.32856 253.9
[M+HCOO]- 799.32950 269.7
[M+CH3COO]- 813.34515 272.4
[M+Na-2H]- 775.30597 272.1
[M]+ 754.33075 278.7
[M]- 754.33185 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

No patent data available for this compound.