CID 4604444

Indole-3-acetyl-tryptophan

Structural Information

Molecular Formula
C21H19N3O3
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43
InChI
InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)
InChIKey
FOSPCYZZRVNHJS-UHFFFAOYSA-N
Compound name
3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

361.14264 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14992 182.7
[M+Na]+ 384.13186 189.1
[M-H]- 360.13536 185.9
[M+NH4]+ 379.17646 195.3
[M+K]+ 400.10580 182.7
[M+H-H2O]+ 344.13990 174.9
[M+HCOO]- 406.14084 200.5
[M+CH3COO]- 420.15649 191.6
[M+Na-2H]- 382.11731 184.4
[M]+ 361.14209 183.1
[M]- 361.14319 183.1
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

patents stripe