CID 73415874

Rifomycin o

Structural Information

Molecular Formula
C39H47NO14
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C[C@@]3(C4=C(C2=O)C(=C(C5=C4C(=O)[C@](O5)(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)OCC(=O)O3)/C
InChI
InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39+/m0/s1
InChIKey
RAFHKEAPVIWLJC-TWYIRNIGSA-N
Compound name
[(2R,7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,17'S,18'S,19'E,21'Z)-2',15',17'-trihydroxy-11'-methoxy-3',7',12',14',16',18',22'-heptamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-13'-yl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

430
Patents

753.2997 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.30698 251.0
[M+Na]+ 776.28892 255.8
[M-H]- 752.29242 248.3
[M+NH4]+ 771.33352 252.1
[M+K]+ 792.26286 246.5
[M+H-H2O]+ 736.29696 241.0
[M+HCOO]- 798.29790 253.7
[M+CH3COO]- 812.31355 256.8
[M+Na-2H]- 774.27437 254.5
[M]+ 753.29915 259.8
[M]- 753.30025 259.8
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.