CID 137553774

(indol-3-yl)butanoyl-l-glutamine

Structural Information

Molecular Formula
C17H21N3O4
SMILES
C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C17H21N3O4/c18-15(21)9-8-14(17(23)24)20-16(22)7-3-4-11-10-19-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,19H,3-4,7-9H2,(H2,18,21)(H,20,22)(H,23,24)/t14-/m0/s1
InChIKey
DGZSVIAYDFRXQW-AWEZNQCLSA-N
Compound name
(2S)-5-amino-2-[4-(1H-indol-3-yl)butanoylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1532 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16048 177.8
[M+Na]+ 354.14242 181.3
[M-H]- 330.14592 177.4
[M+NH4]+ 349.18702 190.1
[M+K]+ 370.11636 177.7
[M+H-H2O]+ 314.15046 170.0
[M+HCOO]- 376.15140 196.1
[M+CH3COO]- 390.16705 209.9
[M+Na-2H]- 352.12787 177.3
[M]+ 331.15265 177.1
[M]- 331.15375 177.1
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.