CID 118753254

17-dmag metabolite m5

Structural Information

Molecular Formula
C32H46N4O8
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)N=CCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC
InChI
InChI=1S/C32H46N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-12,16-18,20,25-26,28,30,38H,13-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+,34-12?/t18-,20+,25+,26+,28-,30+/m1/s1
InChIKey
UFHFXFGYYAHGIY-MOXGAIDLSA-N
Compound name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylideneamino]-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

614.33154 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.33882 240.3
[M+Na]+ 637.32076 245.8
[M+NH4]+ 632.36536 239.2
[M+K]+ 653.29470 243.3
[M-H]- 613.32426 240.8
[M+Na-2H]- 635.30621 237.7
[M]+ 614.33099 240.1
[M]- 614.33209 240.1
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.