CID 86278362

Pegvaliase

Structural Information

Molecular Formula
C15H30N2O5
SMILES
COCCOCCCCCC(=O)NCCCC[C@@H](C(=O)O)N
InChI
InChI=1S/C15H30N2O5/c1-21-11-12-22-10-6-2-3-8-14(18)17-9-5-4-7-13(16)15(19)20/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKey
NPOCDVAOUKODSQ-ZDUSSCGKSA-N
Compound name
(2S)-2-amino-6-[6-(2-methoxyethoxy)hexanoylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

35
References

591
Patents

318.21548 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22276 179.8
[M+Na]+ 341.20470 180.6
[M-H]- 317.20820 176.3
[M+NH4]+ 336.24930 192.1
[M+K]+ 357.17864 179.7
[M+H-H2O]+ 301.21274 172.1
[M+HCOO]- 363.21368 199.0
[M+CH3COO]- 377.22933 211.3
[M+Na-2H]- 339.19015 177.4
[M]+ 318.21493 183.5
[M]- 318.21603 183.5
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