CID 6451067

Rifamycin ys

Structural Information

Molecular Formula
C37H43NO13
SMILES
C[C@@H]1[C@H](/C=C/O[C@@]2(C(=O)C3=C(O2)C(=C(C4=C3C(=O)C=C(C4=O)NC(=O)/C(=C\C=C\C(C(=O)[C@H]([C@H]([C@H]([C@@H]1OC(=O)C)C)O)C)(C)O)/C)O)C)C)OC
InChI
InChI=1S/C37H43NO13/c1-16-11-10-13-36(7,47)33(44)20(5)28(41)18(3)31(50-21(6)39)17(2)24(48-9)12-14-49-37(8)34(45)27-25-23(40)15-22(38-35(16)46)30(43)26(25)29(42)19(4)32(27)51-37/h10-15,17-18,20,24,28,31,41-42,47H,1-9H3,(H,38,46)/b13-10+,14-12+,16-11-/t17-,18-,20+,24+,28+,31-,36?,37+/m1/s1
InChIKey
ZAUYIAOZIVGSPK-HLSKMVHYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15S,16S,19E,21Z)-2,15,18-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,17,23,27,29-pentaoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.27344 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.28072 263.2
[M+Na]+ 732.26266 268.7
[M-H]- 708.26616 259.6
[M+NH4]+ 727.30726 263.7
[M+K]+ 748.23660 253.7
[M+H-H2O]+ 692.27070 249.4
[M+HCOO]- 754.27164 265.1
[M+CH3COO]- 768.28729 268.0
[M+Na-2H]- 730.24811 265.4
[M]+ 709.27289 271.8
[M]- 709.27399 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.