CID 135483895

5'-dimethylaminobenzoxazinorifamycin

Structural Information

Molecular Formula
C45H53N3O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4=C(O3)C=C(C=C4)N(C)C)C5=C6C(=C(C(=O)C5=C2O)C)O[C@@](C6=O)(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
InChI
InChI=1S/C45H53N3O12/c1-20-13-12-14-21(2)44(55)47-35-39(53)32-31(34-42(35)59-30-19-27(48(9)10)15-16-28(30)46-34)33-41(25(6)38(32)52)60-45(8,43(33)54)57-18-17-29(56-11)22(3)40(58-26(7)49)24(5)37(51)23(4)36(20)50/h12-20,22-24,29,36-37,40,50-51,53H,1-11H3,(H,47,55)/b13-12+,18-17+,21-14-/t20-,22+,23+,24+,29-,36-,37+,40+,45-/m0/s1
InChIKey
JTEYGHSPYKOGKH-RSSAQDKHSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(dimethylamino)-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

827.3629 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.37018 275.3
[M+Na]+ 850.35212 283.3
[M-H]- 826.35562 274.0
[M+NH4]+ 845.39672 277.9
[M+K]+ 866.32606 266.9
[M+H-H2O]+ 810.36016 259.4
[M+HCOO]- 872.36110 278.9
[M+CH3COO]- 886.37675 281.8
[M+Na-2H]- 848.33757 289.8
[M]+ 827.36235 299.0
[M]- 827.36345 299.0
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.