CID 3472451

Methionylproline

Structural Information

Molecular Formula
C10H18N2O3S
SMILES
CSCCC(C(=O)N1CCCC1C(=O)O)N
InChI
InChI=1S/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)
InChIKey
DZMGFGQBRYWJOR-UHFFFAOYSA-N
Compound name
1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

99
Patents

246.10382 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11110 158.1
[M+Na]+ 269.09304 162.1
[M-H]- 245.09654 157.8
[M+NH4]+ 264.13764 174.8
[M+K]+ 285.06698 160.2
[M+H-H2O]+ 229.10108 151.7
[M+HCOO]- 291.10202 170.3
[M+CH3COO]- 305.11767 190.8
[M+Na-2H]- 267.07849 153.4
[M]+ 246.10327 156.6
[M]- 246.10437 156.6
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