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]+ 603.338816 247.0
[M+Na]+ 625.320758 249.5
[M-H]- 601.324264 246.0
[M+NH4]+ 620.365363 245.3
[M+K]+ 641.294698 248.7
[M+H-H2O]+ 585.328800 243.3
[M+HCOO]- 647.329741 255.4
[M+CH3COO]- 661.345391 266.5
[M+Na-2H]- 623.306206 237.6
[M]+ 602.33099142 244.6
[M]- 602.33208858 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.