CID 6476570

Rifamycin b, n-(1,1-dimethylethyl)amide

Structural Information

Molecular Formula
C43H58N2O13
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)OC)C)C)O)OCC(=O)NC(C)(C)C)/C
InChI
InChI=1S/C43H58N2O13/c1-20-14-13-15-21(2)41(53)44-27-18-29(55-19-30(47)45-42(8,9)10)31-32(37(27)51)36(50)25(6)39-33(31)40(52)43(11,58-39)56-17-16-28(54-12)22(3)38(57-26(7)46)24(5)35(49)23(4)34(20)48/h13-18,20,22-24,28,34-35,38,48-51H,19H2,1-12H3,(H,44,53)(H,45,47)/b14-13+,17-16+,21-15-/t20-,22+,23+,24+,28-,34-,35+,38+,43-/m0/s1
InChIKey
KONKKPPEUAHNDJ-VHJJVPRNSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-(tert-butylamino)-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-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

810.39386 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.40114 277.5
[M+Na]+ 833.38308 283.5
[M-H]- 809.38658 274.5
[M+NH4]+ 828.42768 278.5
[M+K]+ 849.35702 269.2
[M+H-H2O]+ 793.39112 262.8
[M+HCOO]- 855.39206 279.5
[M+CH3COO]- 869.40771 282.0
[M+Na-2H]- 831.36853 282.3
[M]+ 810.39331 290.2
[M]- 810.39441 290.2
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.