CID 118753147

17-dmag metabolite m2

Structural Information

Molecular Formula
C32H48N4O9
SMILES
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NC(CN(C)C)O)/C)OC)OC(=O)N)\C)C)O)OC
InChI
InChI=1S/C32H48N4O9/c1-17-12-21-27(35-26(38)16-36(5)6)23(37)15-22(29(21)40)34-31(41)18(2)10-9-11-24(43-7)30(45-32(33)42)20(4)14-19(3)28(39)25(13-17)44-8/h9-11,14-15,17,19,24-26,28,30,35,38-39H,12-13,16H2,1-8H3,(H2,33,42)(H,34,41)/b11-9-,18-10+,20-14+/t17-,19+,24+,25+,26?,28-,30+/m1/s1
InChIKey
HFPIRAYJPQBHGB-SMBYFMJGSA-N
Compound name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[[2-(dimethylamino)-1-hydroxyethyl]amino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.3421 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.349376 251.7
[M+Na]+ 655.331318 252.9
[M-H]- 631.334824 250.4
[M+NH4]+ 650.375923 248.4
[M+K]+ 671.305258 253.9
[M+H-H2O]+ 615.339360 248.0
[M+HCOO]- 677.340301 258.8
[M+CH3COO]- 691.355951 272.7
[M+Na-2H]- 653.316766 286.5
[M]+ 632.34155142 283.0
[M]- 632.34264858 283.0
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.