CID 57458810

Schembl6926435

Structural Information

Molecular Formula
C17H31N3O6S
SMILES
CCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C17H31N3O6S/c1-2-3-4-5-6-9-27-11-13(16(24)19-10-15(22)23)20-14(21)8-7-12(18)17(25)26/h12-13H,2-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1
InChIKey
CKHDGVXSRMQISO-STQMWFEESA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-heptylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

405.19336 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.20064 197.9
[M+Na]+ 428.18258 195.3
[M-H]- 404.18608 192.3
[M+NH4]+ 423.22718 210.8
[M+K]+ 444.15652 193.3
[M+H-H2O]+ 388.19062 189.3
[M+HCOO]- 450.19156 203.3
[M+CH3COO]- 464.20721 226.7
[M+Na-2H]- 426.16803 189.9
[M]+ 405.19281 199.4
[M]- 405.19391 199.4
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.