CID 318292

Ww dipeptide

Structural Information

Molecular Formula
C22H22N4O3
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N
InChI
InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)
InChIKey
NQIHMZLGCZNZBN-UHFFFAOYSA-N
Compound name
2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

1731
Patents

390.1692 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17648 188.7
[M+Na]+ 413.15842 193.2
[M-H]- 389.16192 191.5
[M+NH4]+ 408.20302 199.4
[M+K]+ 429.13236 187.5
[M+H-H2O]+ 373.16646 180.7
[M+HCOO]- 435.16740 205.6
[M+CH3COO]- 449.18305 196.4
[M+Na-2H]- 411.14387 189.1
[M]+ 390.16865 187.4
[M]- 390.16975 187.4
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