CID 135430500

5'-pyrrolidinylbenzoxazinorifamycin

Structural Information

Molecular Formula
C47H55N3O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4=C(O3)C=C(C=C4)N5CCCC5)C6=C7C(=C(C(=O)C6=C2O)C)O[C@@](C7=O)(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)/C
InChI
InChI=1S/C47H55N3O12/c1-22-13-12-14-23(2)46(57)49-37-41(55)34-33(36-44(37)61-32-21-29(15-16-30(32)48-36)50-18-10-11-19-50)35-43(27(6)40(34)54)62-47(8,45(35)56)59-20-17-31(58-9)24(3)42(60-28(7)51)26(5)39(53)25(4)38(22)52/h12-17,20-22,24-26,31,38-39,42,52-53,55H,10-11,18-19H2,1-9H3,(H,49,57)/b13-12+,20-17+,23-14-/t22-,24+,25+,26+,31-,38-,39+,42+,47-/m0/s1
InChIKey
YNLZJPOUCFRHFP-HZJASDJESA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-30-pyrrolidin-1-yl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

853.3786 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.38588 271.8
[M+Na]+ 876.36782 280.2
[M-H]- 852.37132 269.5
[M+NH4]+ 871.41242 274.1
[M+K]+ 892.34176 266.6
[M+H-H2O]+ 836.37586 255.2
[M+HCOO]- 898.37680 275.1
[M+CH3COO]- 912.39245 278.0
[M+Na-2H]- 874.35327 278.8
[M]+ 853.37805 290.9
[M]- 853.37915 290.9
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.