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]+ 615.338816 248.7
[M+Na]+ 637.320758 251.9
[M-H]- 613.324264 250.1
[M+NH4]+ 632.365363 247.7
[M+K]+ 653.294698 251.5
[M+H-H2O]+ 597.328800 244.3
[M+HCOO]- 659.329741 259.8
[M+CH3COO]- 673.345391 271.5
[M+Na-2H]- 635.306206 239.6
[M]+ 614.33099142 249.2
[M]- 614.33208858 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.