CID 57495092

Schembl1132857

Structural Information

Molecular Formula
C15H19N3O3
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[C@@H](CCC(=O)O)N)N
InChI
InChI=1S/C15H19N3O3/c16-11(5-6-14(19)20)15(21)12(17)7-9-8-18-13-4-2-1-3-10(9)13/h1-4,8,11-12,18H,5-7,16-17H2,(H,19,20)/t11-,12?/m1/s1
InChIKey
DHIJTFPJLRKXJS-JHJMLUEUSA-N
Compound name
(4R)-4,6-diamino-7-(1H-indol-3-yl)-5-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

289.14264 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.149916 167.5
[M+Na]+ 312.131858 171.8
[M-H]- 288.135364 167.0
[M+NH4]+ 307.176463 181.5
[M+K]+ 328.105798 168.2
[M+H-H2O]+ 272.139900 160.2
[M+HCOO]- 334.140841 185.6
[M+CH3COO]- 348.156491 202.7
[M+Na-2H]- 310.117306 166.8
[M]+ 289.14209142 164.6
[M]- 289.14318858 164.6
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