CID 486208

N-aminooctanoyl-met-oh

Structural Information

Molecular Formula
C13H26N2O3S
SMILES
CSCC[C@@H](C(=O)O)NC(=O)CCCCCCCN
InChI
InChI=1S/C13H26N2O3S/c1-19-10-8-11(13(17)18)15-12(16)7-5-3-2-4-6-9-14/h11H,2-10,14H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKey
ZDSRPGBKUOCUQA-NSHDSACASA-N
Compound name
(2S)-2-(8-aminooctanoylamino)-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1664 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.17368 172.0
[M+Na]+ 313.15562 173.3
[M-H]- 289.15912 168.7
[M+NH4]+ 308.20022 185.9
[M+K]+ 329.12956 170.4
[M+H-H2O]+ 273.16366 164.6
[M+HCOO]- 335.16460 185.6
[M+CH3COO]- 349.18025 204.8
[M+Na-2H]- 311.14107 168.0
[M]+ 290.16585 174.0
[M]- 290.16695 174.0
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.