CID 3080870

Methionyltryptophan

Structural Information

Molecular Formula
C16H21N3O3S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N
InChI
InChI=1S/C16H21N3O3S/c1-23-7-6-12(17)15(20)19-14(16(21)22)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)/t12-,14-/m0/s1
InChIKey
XYVRXLDSCKEYES-JSGCOSHPSA-N
Compound name
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

930
Patents

335.13037 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13765 177.9
[M+Na]+ 358.11959 181.8
[M-H]- 334.12309 177.5
[M+NH4]+ 353.16419 190.9
[M+K]+ 374.09353 177.4
[M+H-H2O]+ 318.12763 170.8
[M+HCOO]- 380.12857 190.9
[M+CH3COO]- 394.14422 209.0
[M+Na-2H]- 356.10504 176.1
[M]+ 335.12982 178.7
[M]- 335.13092 178.7
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.