CID 54307034

Gln-met

Structural Information

Molecular Formula
C10H19N3O4S
SMILES
CSCC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N
InChI
InChI=1S/C10H19N3O4S/c1-18-5-4-7(10(16)17)13-9(15)6(11)2-3-8(12)14/h6-7H,2-5,11H2,1H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1
InChIKey
SIGGQAHUPUBWNF-BQBZGAKWSA-N
Compound name
(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

749
Patents

277.10962 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.11690 164.8
[M+Na]+ 300.09884 166.0
[M-H]- 276.10234 161.5
[M+NH4]+ 295.14344 178.1
[M+K]+ 316.07278 164.6
[M+H-H2O]+ 260.10688 157.4
[M+HCOO]- 322.10782 178.0
[M+CH3COO]- 336.12347 204.0
[M+Na-2H]- 298.08429 159.6
[M]+ 277.10907 163.3
[M]- 277.11017 163.3
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