CID 135430507

3'-hydroxy-5'-(piperazin-4-carbaldehyde)benzoxazinorifamycin

Structural Information

Molecular Formula
C48H56N4O14
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=O)O3)/C
InChI
InChI=1S/C48H56N4O14/c1-22-11-10-12-23(2)47(61)50-38-42(59)34-33(37-45(38)65-32-20-29(19-30(55)36(32)49-37)52-16-14-51(21-53)15-17-52)35-44(27(6)41(34)58)66-48(8,46(35)60)63-18-13-31(62-9)24(3)43(64-28(7)54)26(5)40(57)25(4)39(22)56/h10-13,18-22,24-26,31,39-40,43,56-58,60H,14-17H2,1-9H3,(H,50,61)/b11-10+,18-13+,23-12-/t22-,24+,25+,26+,31-,39-,40+,43+,48-/m0/s1
InChIKey
XQGYBUDIQJUGIT-DJYWDFGGSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-formylpiperazin-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

912.3793 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.38658 274.9
[M+Na]+ 935.36852 282.7
[M-H]- 911.37202 270.3
[M+NH4]+ 930.41312 276.2
[M+K]+ 951.34246 264.0
[M+H-H2O]+ 895.37656 258.8
[M+HCOO]- 957.37750 277.3
[M+CH3COO]- 971.39315 280.2
[M+Na-2H]- 933.35397 283.2
[M]+ 912.37875 294.4
[M]- 912.37985 294.4
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.