CID 86278331

Pegadricase

Structural Information

Molecular Formula
C13H24N2O6
SMILES
COCCOC(=O)CCC(=O)NCCCC[C@@H](C(=O)O)N
InChI
InChI=1S/C13H24N2O6/c1-20-8-9-21-12(17)6-5-11(16)15-7-3-2-4-10(14)13(18)19/h10H,2-9,14H2,1H3,(H,15,16)(H,18,19)/t10-/m0/s1
InChIKey
PNFORBBPPMQASU-JTQLQIEISA-N
Compound name
(2S)-2-amino-6-[[4-(2-methoxyethoxy)-4-oxobutanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

269
Patents

304.16342 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17070 172.3
[M+Na]+ 327.15264 174.0
[M-H]- 303.15614 169.4
[M+NH4]+ 322.19724 185.1
[M+K]+ 343.12658 174.2
[M+H-H2O]+ 287.16068 165.0
[M+HCOO]- 349.16162 191.7
[M+CH3COO]- 363.17727 207.1
[M+Na-2H]- 325.13809 170.0
[M]+ 304.16287 175.3
[M]- 304.16397 175.3
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