CID 119575

Lexitropsin

Structural Information

Molecular Formula
C20H29N5O4
SMILES
CCCN1C=C(C=C1C(=O)NCCCN(C)C)NC(=O)C2=CC=C(O2)NC(=O)C
InChI
InChI=1S/C20H29N5O4/c1-5-10-25-13-15(12-16(25)19(27)21-9-6-11-24(3)4)23-20(28)17-7-8-18(29-17)22-14(2)26/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,21,27)(H,22,26)(H,23,28)
InChIKey
QUHGSDZVAPFNLV-UHFFFAOYSA-N
Compound name
4-[(5-acetamidofuran-2-carbonyl)amino]-N-[3-(dimethylamino)propyl]-1-propylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

73
References

1796
Patents

403.22195 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.22923 201.9
[M+Na]+ 426.21117 205.0
[M-H]- 402.21467 209.9
[M+NH4]+ 421.25577 212.9
[M+K]+ 442.18511 205.0
[M+H-H2O]+ 386.21921 192.2
[M+HCOO]- 448.22015 227.6
[M+CH3COO]- 462.23580 236.3
[M+Na-2H]- 424.19662 199.7
[M]+ 403.22140 207.9
[M]- 403.22250 207.9
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

patents stripe