CID 135488176

3'-hydroxy-5'-morpholinbenzoxazinorifamycin

Structural Information

Molecular Formula
C47H55N3O14
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)N7CCOCC7)O3)/C
InChI
InChI=1S/C47H55N3O14/c1-21-11-10-12-22(2)46(58)49-37-41(56)33-32(36-44(37)63-31-20-28(19-29(52)35(31)48-36)50-14-17-60-18-15-50)34-43(26(6)40(33)55)64-47(8,45(34)57)61-16-13-30(59-9)23(3)42(62-27(7)51)25(5)39(54)24(4)38(21)53/h10-13,16,19-21,23-25,30,38-39,42,53-55,57H,14-15,17-18H2,1-9H3,(H,49,58)/b11-10+,16-13+,22-12-/t21-,23+,24+,25+,30-,38-,39+,42+,47-/m0/s1
InChIKey
HGPUDGMQEHBGPP-QADCFXEKSA-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-morpholin-4-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

0
Patents

885.3684 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.37568 269.7
[M+Na]+ 908.35762 277.1
[M-H]- 884.36112 266.3
[M+NH4]+ 903.40222 271.7
[M+K]+ 924.33156 261.3
[M+H-H2O]+ 868.36566 256.0
[M+HCOO]- 930.36660 272.8
[M+CH3COO]- 944.38225 275.8
[M+Na-2H]- 906.34307 281.5
[M]+ 885.36785 290.3
[M]- 885.36895 290.3
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.