CID 168182

Val-trp

Structural Information

Molecular Formula
C16H21N3O3
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N
InChI
InChI=1S/C16H21N3O3/c1-9(2)14(17)15(20)19-13(16(21)22)7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1
InChIKey
LZDNBBYBDGBADK-KBPBESRZSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

2204
Patents

303.1583 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.16558 172.5
[M+Na]+ 326.14752 176.2
[M-H]- 302.15102 172.5
[M+NH4]+ 321.19212 186.2
[M+K]+ 342.12146 173.3
[M+H-H2O]+ 286.15556 165.3
[M+HCOO]- 348.15650 189.9
[M+CH3COO]- 362.17215 206.5
[M+Na-2H]- 324.13297 171.1
[M]+ 303.15775 170.3
[M]- 303.15885 170.3
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