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

29
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

literature stripe

Patent stripe

patents stripe