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 253.6
[M+Na]+ 687.32122 256.1
[M+NH4]+ 682.36582 255.4
[M+K]+ 703.29516 254.0
[M-H]- 663.32472 248.8
[M+Na-2H]- 685.30667 269.0
[M]+ 664.33145 253.6
[M]- 664.33255 253.6
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.