CID 24847657

Brn 5602299

Structural Information

Molecular Formula
C17H20N2O4
SMILES
CCOC(=O)C(C(C)C)NC(=O)C(=O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C17H20N2O4/c1-4-23-17(22)14(10(2)3)19-16(21)15(20)12-9-18-13-8-6-5-7-11(12)13/h5-10,14,18H,4H2,1-3H3,(H,19,21)
InChIKey
TYWWKQFCOVQASG-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.1423 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.149576 175.0
[M+Na]+ 339.131518 179.8
[M-H]- 315.135024 176.8
[M+NH4]+ 334.176123 189.4
[M+K]+ 355.105458 177.6
[M+H-H2O]+ 299.139560 167.7
[M+HCOO]- 361.140501 193.5
[M+CH3COO]- 375.156151 207.6
[M+Na-2H]- 337.116966 174.2
[M]+ 316.14175142 177.3
[M]- 316.14284858 177.3
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.