CID 135511049

3'-hydroxy-5'-piperazinebenzoxazinorifamycin

Structural Information

Molecular Formula
C47H56N4O13
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)N7CCNCC7)O3)/C
InChI
InChI=1S/C47H56N4O13/c1-21-11-10-12-22(2)46(59)50-37-41(57)33-32(36-44(37)63-31-20-28(19-29(53)35(31)49-36)51-16-14-48-15-17-51)34-43(26(6)40(33)56)64-47(8,45(34)58)61-18-13-30(60-9)23(3)42(62-27(7)52)25(5)39(55)24(4)38(21)54/h10-13,18-21,23-25,30,38-39,42,48,54-56,58H,14-17H2,1-9H3,(H,50,59)/b11-10+,18-13+,22-12-/t21-,23+,24+,25+,30-,38-,39+,42+,47-/m0/s1
InChIKey
NCPUTTCKYPECDM-QWKRRULXSA-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-23,32,37-trioxo-30-piperazin-1-yl-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

14
Patents

884.3844 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.39168 271.1
[M+Na]+ 907.37362 279.0
[M-H]- 883.37712 266.0
[M+NH4]+ 902.41822 272.4
[M+K]+ 923.34756 261.3
[M+H-H2O]+ 867.38166 254.5
[M+HCOO]- 929.38260 273.5
[M+CH3COO]- 943.39825 276.5
[M+Na-2H]- 905.35907 279.3
[M]+ 884.38385 290.8
[M]- 884.38495 290.8
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