CID 118753149

17-dmag metabolite m4

Structural Information

Molecular Formula
C31H46N4O8
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)NCCN(C)C)/C)O)OC(=O)N)\C)C)O)OC
InChI
InChI=1S/C31H46N4O8/c1-17-13-21-26(33-11-12-35(5)6)24(37)16-22(28(21)39)34-30(40)18(2)9-8-10-23(36)29(43-31(32)41)20(4)15-19(3)27(38)25(14-17)42-7/h8-10,15-17,19,23,25,27,29,33,36,38H,11-14H2,1-7H3,(H2,32,41)(H,34,40)/b10-8-,18-9+,20-15+/t17-,19+,23+,25+,27-,29+/m1/s1
InChIKey
KOSOPKYEEDRVSD-XMBVWQFMSA-N
Compound name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,13-dihydroxy-14-methoxy-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

602.33154 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.33882 247.0
[M+Na]+ 625.32076 249.5
[M-H]- 601.32426 246.0
[M+NH4]+ 620.36536 245.3
[M+K]+ 641.29470 248.7
[M+H-H2O]+ 585.32880 243.3
[M+HCOO]- 647.32974 255.4
[M+CH3COO]- 661.34539 266.5
[M+Na-2H]- 623.30621 237.6
[M]+ 602.33099 244.6
[M]- 602.33209 244.6
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.