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

63
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.