CID 25244480

27-o-demethylrifamycin sv(1-)

Structural Information

Molecular Formula
C36H45NO12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=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)O)C)C)O)O)/C
InChI
InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1
InChIKey
OBIXNJCNRZELPA-FFICIXETSA-N
Compound name
[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,15,17,27,29-hexahydroxy-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

2
References

0
Patents

683.2942 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.30148 260.4
[M+Na]+ 706.28342 265.6
[M+NH4]+ 701.32802 262.5
[M+K]+ 722.25736 270.5
[M-H]- 682.28692 259.4
[M+Na-2H]- 704.26887 265.4
[M]+ 683.29365 261.1
[M]- 683.29475 261.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.