CID 10153393

17-dmag metabolite m1

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)NCCN(C)C)/C)OC)OC(=O)N)\CO)C)O)OC
InChI
InChI=1S/C32H48N4O9/c1-18-13-22-27(34-11-12-36(4)5)24(38)16-23(29(22)40)35-31(41)19(2)9-8-10-25(43-6)30(45-32(33)42)21(17-37)15-20(3)28(39)26(14-18)44-7/h8-10,15-16,18,20,25-26,28,30,34,37,39H,11-14,17H2,1-7H3,(H2,33,42)(H,35,41)/b10-8-,19-9+,21-15+/t18-,20+,25+,26+,28-,30+/m1/s1
InChIKey
GKYPECVVIPYPRW-CCJULLHPSA-N
Compound name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-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

2
Patents

632.3421 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.34938 252.2
[M+Na]+ 655.33132 253.7
[M-H]- 631.33482 250.8
[M+NH4]+ 650.37592 249.0
[M+K]+ 671.30526 253.8
[M+H-H2O]+ 615.33936 248.0
[M+HCOO]- 677.34030 260.2
[M+CH3COO]- 691.35595 271.7
[M+Na-2H]- 653.31677 285.4
[M]+ 632.34155 251.4
[M]- 632.34265 251.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.