CID 135412587

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

Structural Information

Molecular Formula
C48H59N3O13
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)CC(C)C)O3)/C
InChI
InChI=1S/C48H59N3O13/c1-21(2)20-51(11)29-18-30(53)36-32(19-29)63-45-37(49-36)33-34-41(56)27(8)44-35(33)46(58)48(10,64-44)61-17-16-31(60-12)24(5)43(62-28(9)52)26(7)40(55)25(6)39(54)22(3)14-13-15-23(4)47(59)50-38(45)42(34)57/h13-19,21-22,24-26,31,39-40,43,54-56,58H,20H2,1-12H3,(H,50,59)/b14-13+,17-16+,23-15-/t22-,24+,25+,26+,31-,39-,40+,43+,48-/m0/s1
InChIKey
FPKPVEPXWIHEMB-MBEPQWMASA-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-[methyl(2-methylpropyl)amino]-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

885.4048 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.41208 282.6
[M+Na]+ 908.39402 291.1
[M-H]- 884.39752 282.8
[M+NH4]+ 903.43862 285.9
[M+K]+ 924.36796 273.9
[M+H-H2O]+ 868.40206 267.0
[M+HCOO]- 930.40300 286.7
[M+CH3COO]- 944.41865 289.4
[M+Na-2H]- 906.37947 298.7
[M]+ 885.40425 309.5
[M]- 885.40535 309.5
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.