CID 135483896

5'-bis(2-ethoxyethyl)aminobenzoxazinorifamycin

Structural Information

Molecular Formula
C51H65N3O14
SMILES
CCOCCN(CCOCC)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/C51H65N3O14/c1-12-63-23-20-54(21-24-64-13-2)33-17-18-34-36(25-33)67-48-40(52-34)37-38-44(58)31(8)47-39(37)49(60)51(10,68-47)65-22-19-35(62-11)28(5)46(66-32(9)55)30(7)43(57)29(6)42(56)26(3)15-14-16-27(4)50(61)53-41(48)45(38)59/h14-19,22,25-26,28-30,35,42-43,46,56-57,59H,12-13,20-21,23-24H2,1-11H3,(H,53,61)/b15-14+,22-19+,27-16-/t26-,28+,29+,30+,35-,42-,43+,46+,51-/m0/s1
InChIKey
YQZUWPMJDRQPDO-LMAFRRIDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[bis(2-ethoxyethyl)amino]-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

943.44666 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.45394 283.6
[M+Na]+ 966.43588 290.5
[M-H]- 942.43938 281.0
[M+NH4]+ 961.48048 285.3
[M+K]+ 982.40982 275.6
[M+H-H2O]+ 926.44392 271.9
[M+HCOO]- 988.44486 286.2
[M+CH3COO]- 1002.4605 288.4
[M+Na-2H]- 964.42133 289.0
[M]+ 943.44611 301.4
[M]- 943.44721 301.4
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.