CID 9797038

Isoleucyltryptophan

Structural Information

Molecular Formula
C17H23N3O3
SMILES
CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N
InChI
InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)
InChIKey
BVRPESWOSNFUCJ-UHFFFAOYSA-N
Compound name
2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

317.17395 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.18123 177.0
[M+Na]+ 340.16317 180.3
[M-H]- 316.16667 176.8
[M+NH4]+ 335.20777 190.1
[M+K]+ 356.13711 177.2
[M+H-H2O]+ 300.17121 169.6
[M+HCOO]- 362.17215 194.1
[M+CH3COO]- 376.18780 209.5
[M+Na-2H]- 338.14862 175.2
[M]+ 317.17340 175.1
[M]- 317.17450 175.1
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.