CID 65977

Deanol bisorcate

Structural Information

Molecular Formula
C9H16N2O4
SMILES
CC(=O)NCCC[C@@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1
InChIKey
XUYANFPPYJSBPU-QMMMGPOBSA-N
Compound name
(2S)-2,5-diacetamidopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

362
References

96
Patents

216.11101 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.11829 150.2
[M+Na]+ 239.10023 153.9
[M-H]- 215.10373 148.7
[M+NH4]+ 234.14483 166.9
[M+K]+ 255.07417 154.1
[M+H-H2O]+ 199.10827 144.1
[M+HCOO]- 261.10921 171.0
[M+CH3COO]- 275.12486 191.3
[M+Na-2H]- 237.08568 150.5
[M]+ 216.11046 149.8
[M]- 216.11156 149.8
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