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 248.7
[M+Na]+ 637.32076 251.9
[M-H]- 613.32426 250.1
[M+NH4]+ 632.36536 247.7
[M+K]+ 653.29470 251.5
[M+H-H2O]+ 597.32880 244.3
[M+HCOO]- 659.32974 259.8
[M+CH3COO]- 673.34539 271.5
[M+Na-2H]- 635.30621 239.6
[M]+ 614.33099 249.2
[M]- 614.33209 249.2
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.