CID 135511051

3'-hydroxy-5'-(4-but-3-enyl-1-piperazinyl)benzoxazinorifamycin

Structural Information

Molecular Formula
C51H62N4O13
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)CCC=C)O3)/C
InChI
InChI=1S/C51H62N4O13/c1-11-12-17-54-18-20-55(21-19-54)32-23-33(57)39-35(24-32)67-48-40(52-39)36-37-44(60)30(7)47-38(36)49(62)51(9,68-47)65-22-16-34(64-10)27(4)46(66-31(8)56)29(6)43(59)28(5)42(58)25(2)14-13-15-26(3)50(63)53-41(48)45(37)61/h11,13-16,22-25,27-29,34,42-43,46,58-60,62H,1,12,17-21H2,2-10H3,(H,53,63)/b14-13+,22-16+,26-15-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1
InChIKey
VEWCKJLHQOFYDS-ZPMVDLLNSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-but-3-enylpiperazin-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

938.43134 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.43862 280.2
[M+Na]+ 961.42056 288.4
[M-H]- 937.42406 275.7
[M+NH4]+ 956.46516 281.7
[M+K]+ 977.39450 269.3
[M+H-H2O]+ 921.42860 263.9
[M+HCOO]- 983.42954 282.6
[M+CH3COO]- 997.44519 285.4
[M+Na-2H]- 959.40601 289.2
[M]+ 938.43079 300.6
[M]- 938.43189 300.6
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

No patent data available for this compound.