CID 118753267

17-dmag metabolite m6

Structural Information

Molecular Formula
C32H48N4O11
SMILES
C/C/1=C\C=C/[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C[C@@H](CC2=C(C(=O)C=C(C2=O)NC1=O)NC(CN(C)C)O)CO)OC)O)CO)/C)OC(=O)N)OC
InChI
InChI=1S/C32H48N4O11/c1-17-8-7-9-24(45-5)30(47-32(33)44)18(2)10-20(16-38)28(41)25(46-6)12-19(15-37)11-21-27(35-26(40)14-36(3)4)23(39)13-22(29(21)42)34-31(17)43/h7-10,13,19-20,24-26,28,30,35,37-38,40-41H,11-12,14-16H2,1-6H3,(H2,33,44)(H,34,43)/b9-7-,17-8+,18-10+/t19-,20-,24+,25+,26?,28-,30+/m1/s1
InChIKey
XMPLFHWBGPQLBU-WVMULNPOSA-N
Compound name
[(4E,6Z,8S,9S,10E,12R,13R,14S,16R)-19-[[2-(dimethylamino)-1-hydroxyethyl]amino]-13-hydroxy-12,16-bis(hydroxymethyl)-8,14-dimethoxy-4,10-dimethyl-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

664.332 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.33928 265.0
[M+Na]+ 687.32122 269.4
[M-H]- 663.32472 260.7
[M+NH4]+ 682.36582 265.0
[M+K]+ 703.29516 253.2
[M+H-H2O]+ 647.32926 239.3
[M+HCOO]- 709.33020 266.2
[M+CH3COO]- 723.34585 274.5
[M+Na-2H]- 685.30667 285.6
[M]+ 664.33145 279.6
[M]- 664.33255 279.6
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.