CID 135448338

3'-hydroxy-5'-(4-methyl-piperazin-1-yl)benzoxazinorifamycin

Structural Information

Molecular Formula
C48H58N4O13
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)N7CCN(CC7)C)O3)/C
InChI
InChI=1S/C48H58N4O13/c1-22-12-11-13-23(2)47(60)50-38-42(58)34-33(37-45(38)64-32-21-29(20-30(54)36(32)49-37)52-17-15-51(9)16-18-52)35-44(27(6)41(34)57)65-48(8,46(35)59)62-19-14-31(61-10)24(3)43(63-28(7)53)26(5)40(56)25(4)39(22)55/h11-14,19-22,24-26,31,39-40,43,55-57,59H,15-18H2,1-10H3,(H,50,60)/b12-11+,19-14+,23-13-/t22-,24+,25+,26+,31-,39-,40+,43+,48-/m0/s1
InChIKey
MNARIPPILUOGLN-ZZUAHCNISA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(4-methylpiperazin-1-yl)-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

7
Patents

898.4 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.40728 274.4
[M+Na]+ 921.38922 282.6
[M-H]- 897.39272 269.8
[M+NH4]+ 916.43382 275.9
[M+K]+ 937.36316 263.9
[M+H-H2O]+ 881.39726 258.3
[M+HCOO]- 943.39820 277.0
[M+CH3COO]- 957.41385 279.9
[M+Na-2H]- 919.37467 283.1
[M]+ 898.39945 294.6
[M]- 898.40055 294.6
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

patents stripe