CID 16072413

21,23-formylidene-2-(n-hydro)-15-methoxyrifamycin s

Structural Information

Molecular Formula
C39H49NO13
SMILES
C[C@@H]1[C@@H](OCO[C@H]1[C@@H](C)[C@@H]([C@H](C)[C@H](/C=C/O[C@@]2(C(=O)C3=C(O2)C(=C(C4=C3C(=O)C=C(C4=O)N)O)C)C)OC)OC(=O)C)[C@@H](C)/C=C/C=C(/C)\C(=O)OC
InChI
InChI=1S/C39H49NO13/c1-18(12-11-13-19(2)38(46)48-10)33-22(5)34(50-17-49-33)23(6)35(52-24(7)41)20(3)27(47-9)14-15-51-39(8)37(45)30-28-26(42)16-25(40)32(44)29(28)31(43)21(4)36(30)53-39/h11-16,18,20,22-23,27,33-35,43H,17,40H2,1-10H3/b12-11+,15-14+,19-13-/t18-,20+,22+,23+,27-,33-,34+,35+,39-/m0/s1
InChIKey
DSENJKTYHISXOX-CXCQMCIVSA-N
Compound name
methyl (2Z,4E,6S)-6-[(4S,5R,6R)-6-[(E,2R,3R,4R,5S)-3-acetyloxy-7-[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-2-yl]oxy-5-methoxy-4-methylhept-6-en-2-yl]-5-methyl-1,3-dioxan-4-yl]-2-methylhepta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

739.3204 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.32768 259.4
[M+Na]+ 762.30962 260.3
[M-H]- 738.31312 263.0
[M+NH4]+ 757.35422 262.2
[M+K]+ 778.28356 254.8
[M+H-H2O]+ 722.31766 249.2
[M+HCOO]- 784.31860 263.5
[M+CH3COO]- 798.33425 297.5
[M+Na-2H]- 760.29507 286.2
[M]+ 739.31985 282.7
[M]- 739.32095 282.7
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.