CID 18218213

Qw

Structural Information

Molecular Formula
C16H20N4O4
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCC(=O)N)N
InChI
InChI=1S/C16H20N4O4/c17-11(5-6-14(18)21)15(22)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12/h1-4,8,11,13,19H,5-7,17H2,(H2,18,21)(H,20,22)(H,23,24)
InChIKey
ZQFAGNFSIZZYBA-UHFFFAOYSA-N
Compound name
2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

332.14847 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.155746 176.2
[M+Na]+ 355.137688 179.0
[M-H]- 331.141194 175.7
[M+NH4]+ 350.182293 187.8
[M+K]+ 371.111628 176.3
[M+H-H2O]+ 315.145730 168.4
[M+HCOO]- 377.146671 194.3
[M+CH3COO]- 391.162321 213.2
[M+Na-2H]- 353.123136 174.8
[M]+ 332.14792142 173.0
[M]- 332.14901858 173.0
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

patents stripe