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]+ 665.339276 265.0
[M+Na]+ 687.321218 269.4
[M-H]- 663.324724 260.7
[M+NH4]+ 682.365823 265.0
[M+K]+ 703.295158 253.2
[M+H-H2O]+ 647.329260 239.3
[M+HCOO]- 709.330201 266.2
[M+CH3COO]- 723.345851 274.5
[M+Na-2H]- 685.306666 285.6
[M]+ 664.33145142 279.6
[M]- 664.33254858 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.