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]+ 633.34938 251.7
[M+Na]+ 655.33132 252.9
[M-H]- 631.33482 250.4
[M+NH4]+ 650.37592 248.4
[M+K]+ 671.30526 253.9
[M+H-H2O]+ 615.33936 248.0
[M+HCOO]- 677.34030 258.8
[M+CH3COO]- 691.35595 272.7
[M+Na-2H]- 653.31677 286.5
[M]+ 632.34155 283.0
[M]- 632.34265 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.