CID 135459784

4-aminophenetidyl, rifamycin

Structural Information

Molecular Formula
C46H56N2O13
SMILES
CCOC1=CC=C(C=C1)N=CC2=C3C(=C4C(=C2O)C5=C(C(=C4O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N3)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C46H56N2O13/c1-11-58-30-17-15-29(16-18-30)47-21-31-36-41(54)34-33(40(31)53)35-43(27(7)39(34)52)61-46(9,44(35)55)59-20-19-32(57-10)24(4)42(60-28(8)49)26(6)38(51)25(5)37(50)22(2)13-12-14-23(3)45(56)48-36/h12-22,24-26,32,37-38,42,50-54H,11H2,1-10H3,(H,48,56)/b13-12+,20-19+,23-14-,47-21?/t22-,24+,25+,26+,32-,37-,38+,42+,46-/m0/s1
InChIKey
LSCIINUVFRCBQA-GRRYUNLMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(4-ethoxyphenyl)iminomethyl]-2,15,17,27,29-pentahydroxy-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

844.37823 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.38551 280.9
[M+Na]+ 867.36745 288.1
[M-H]- 843.37095 278.2
[M+NH4]+ 862.41205 282.4
[M+K]+ 883.34139 273.6
[M+H-H2O]+ 827.37549 266.3
[M+HCOO]- 889.37643 283.4
[M+CH3COO]- 903.39208 285.7
[M+Na-2H]- 865.35290 286.2
[M]+ 844.37768 296.0
[M]- 844.37878 296.0
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.