CID 135511045

3'-hydroxy-5'-(dimethylamino)benzoxazinorifamycin

Structural Information

Molecular Formula
C45H53N3O13
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)N(C)C)O3)/C
InChI
InChI=1S/C45H53N3O13/c1-19-13-12-14-20(2)44(56)47-35-39(54)31-30(34-42(35)60-29-18-26(48(9)10)17-27(50)33(29)46-34)32-41(24(6)38(31)53)61-45(8,43(32)55)58-16-15-28(57-11)21(3)40(59-25(7)49)23(5)37(52)22(4)36(19)51/h12-19,21-23,28,36-37,40,51-53,55H,1-11H3,(H,47,56)/b13-12+,16-15+,20-14-/t19-,21+,22+,23+,28-,36-,37+,40+,45-/m0/s1
InChIKey
PDGDKLPYYDDWPE-ZHTWFWEWSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(dimethylamino)-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

843.35785 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.36513 275.3
[M+Na]+ 866.34707 283.9
[M-H]- 842.35057 274.6
[M+NH4]+ 861.39167 278.3
[M+K]+ 882.32101 267.2
[M+H-H2O]+ 826.35511 260.1
[M+HCOO]- 888.35605 279.3
[M+CH3COO]- 902.37170 282.2
[M+Na-2H]- 864.33252 290.2
[M]+ 843.35730 300.0
[M]- 843.35840 300.0
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.