CID 135438052

5'-diethylaminobenzoxazinorifamycin

Structural Information

Molecular Formula
C47H57N3O12
SMILES
CCN(CC)C1=CC2=C(C=C1)N=C3C4=C5C6=C(C(=O)C4=C(C(=C3O2)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@](C5=O)(O6)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O)C
InChI
InChI=1S/C47H57N3O12/c1-12-50(13-2)29-17-18-30-32(21-29)61-44-36(48-30)33-34-40(54)27(8)43-35(33)45(56)47(10,62-43)59-20-19-31(58-11)24(5)42(60-28(9)51)26(7)39(53)25(6)38(52)22(3)15-14-16-23(4)46(57)49-37(44)41(34)55/h14-22,24-26,31,38-39,42,52-53,55H,12-13H2,1-11H3,(H,49,57)/b15-14+,20-19+,23-16-/t22-,24+,25+,26+,31-,38-,39+,42+,47-/m0/s1
InChIKey
SYYVNAOVJFXCQF-PBMISMQYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(diethylamino)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

855.3942 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.40148 274.2
[M+Na]+ 878.38342 281.4
[M-H]- 854.38692 271.8
[M+NH4]+ 873.42802 276.2
[M+K]+ 894.35736 267.0
[M+H-H2O]+ 838.39146 262.5
[M+HCOO]- 900.39240 277.2
[M+CH3COO]- 914.40805 279.7
[M+Na-2H]- 876.36887 279.5
[M]+ 855.39365 293.1
[M]- 855.39475 293.1
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.