CID 135475449

3'-hydroxy-5'-azetidinbenzoxazinorifamycin

Structural Information

Molecular Formula
C46H53N3O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(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)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCC7)O3)/C
InChI
InChI=1S/C46H53N3O13/c1-20-12-10-13-21(2)45(57)48-36-40(55)32-31(35-43(36)61-30-19-27(49-15-11-16-49)18-28(51)34(30)47-35)33-42(25(6)39(32)54)62-46(8,44(33)56)59-17-14-29(58-9)22(3)41(60-26(7)50)24(5)38(53)23(4)37(20)52/h10,12-14,17-20,22-24,29,37-38,41,52-54,56H,11,15-16H2,1-9H3,(H,48,57)/b12-10+,17-14+,21-13-/t20-,22+,23+,24+,29-,37-,38+,41+,46-/m0/s1
InChIKey
ZWZFTCVUMZNRLA-APVFNDAUSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(azetidin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

855.35785 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.36513 275.9
[M+Na]+ 878.34707 284.0
[M-H]- 854.35057 272.6
[M+NH4]+ 873.39167 277.6
[M+K]+ 894.32101 266.6
[M+H-H2O]+ 838.35511 259.7
[M+HCOO]- 900.35605 278.6
[M+CH3COO]- 914.37170 281.5
[M+Na-2H]- 876.33252 284.9
[M]+ 855.35730 295.0
[M]- 855.35840 295.0
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.