CID 14972243

6803-16-3

Structural Information

Molecular Formula
C14H25N3O6S
SMILES
CCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C14H25N3O6S/c1-2-3-6-24-8-10(13(21)16-7-12(19)20)17-11(18)5-4-9(15)14(22)23/h9-10H,2-8,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t9-,10-/m0/s1
InChIKey
YGCGHOZSELIPKD-UWVGGRQHSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-butylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

363.1464 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15368 185.5
[M+Na]+ 386.13562 184.1
[M-H]- 362.13912 180.4
[M+NH4]+ 381.18022 200.0
[M+K]+ 402.10956 182.8
[M+H-H2O]+ 346.14366 177.3
[M+HCOO]- 408.14460 196.2
[M+CH3COO]- 422.16025 218.0
[M+Na-2H]- 384.12107 178.7
[M]+ 363.14585 185.9
[M]- 363.14695 185.9
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