CID 16128830

Peptiselect

Structural Information

Molecular Formula
C10H18N2O5Se
SMILES
C[Se]CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C10H18N2O5Se/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1
InChIKey
UNKIUCFEUVMHCS-BQBZGAKWSA-N
Compound name
(2S)-2-amino-5-[[(1S)-1-carboxy-3-methylselanylpropyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

326.0381 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.04538 174.2
[M+Na]+ 349.02732 175.7
[M-H]- 325.03082 169.8
[M+NH4]+ 344.07192 187.3
[M+K]+ 365.00126 175.2
[M+H-H2O]+ 309.03536 167.1
[M+HCOO]- 371.03630 190.8
[M+CH3COO]- 385.05195 200.6
[M+Na-2H]- 347.01277 169.5
[M]+ 326.03755 172.5
[M]- 326.03865 172.5
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