CID 5938866

Nsc634121

Structural Information

Molecular Formula
C21H25N3O5
SMILES
CCOC(=O)C(=C/C=C/NC(CC1=CNC2=CC=CC=C21)C(=O)N)C(=O)OCC
InChI
InChI=1S/C21H25N3O5/c1-3-28-20(26)16(21(27)29-4-2)9-7-11-23-18(19(22)25)12-14-13-24-17-10-6-5-8-15(14)17/h5-11,13,18,23-24H,3-4,12H2,1-2H3,(H2,22,25)/b11-7+
InChIKey
KMTXADJLNBAGEK-YRNVUSSQSA-N
Compound name
diethyl 2-[(E)-3-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]prop-2-enylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1794 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.18668 197.3
[M+Na]+ 422.16862 199.8
[M-H]- 398.17212 197.9
[M+NH4]+ 417.21322 207.5
[M+K]+ 438.14256 196.3
[M+H-H2O]+ 382.17666 188.9
[M+HCOO]- 444.17760 215.4
[M+CH3COO]- 458.19325 223.7
[M+Na-2H]- 420.15407 194.3
[M]+ 399.17885 199.1
[M]- 399.17995 199.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.