CID 57376159

24425-55-6

Structural Information

Molecular Formula
C15H27N3O6S
SMILES
CCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C15H27N3O6S/c1-2-3-4-7-25-9-11(14(22)17-8-13(20)21)18-12(19)6-5-10(16)15(23)24/h10-11H,2-9,16H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t10-,11-/m0/s1
InChIKey
AIOKZAFWWVBSMY-QWRGUYRKSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-pentylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

377.16205 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.169326 189.7
[M+Na]+ 400.151268 187.9
[M-H]- 376.154774 184.4
[M+NH4]+ 395.195873 203.6
[M+K]+ 416.125208 186.3
[M+H-H2O]+ 360.159310 181.4
[M+HCOO]- 422.160251 196.9
[M+CH3COO]- 436.175901 220.9
[M+Na-2H]- 398.136716 182.4
[M]+ 377.16150142 190.4
[M]- 377.16259858 190.4
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