CID 108079

Coprine

Structural Information

Molecular Formula
C8H14N2O4
SMILES
C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKey
OEEZRBUCLFMTLD-YFKPBYRVSA-N
Compound name
(2S)-2-amino-5-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

16
References

321
Patents

202.09535 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.102626 140.2
[M+Na]+ 225.084568 146.6
[M-H]- 201.088074 141.6
[M+NH4]+ 220.129173 153.9
[M+K]+ 241.058508 144.5
[M+H-H2O]+ 185.092610 135.9
[M+HCOO]- 247.093551 160.2
[M+CH3COO]- 261.109201 187.2
[M+Na-2H]- 223.070016 143.3
[M]+ 202.09480142 140.4
[M]- 202.09589858 140.4
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