CID 90657392

(e)-1-(glutathion-s-yl)-n-hydroxy-omega-(methylsulfanyl)heptan-1-imine

Structural Information

Molecular Formula
C18H32N4O7S2
SMILES
CSCCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C18H32N4O7S2/c1-30-9-5-3-2-4-6-15(22-29)31-11-13(17(26)20-10-16(24)25)21-14(23)8-7-12(19)18(27)28/h12-13,29H,2-11,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/b22-15+/t12-,13-/m0/s1
InChIKey
JOFREYGWDGCQDK-ZBXZNTBBSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-N-hydroxy-C-(6-methylsulfanylhexyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

480.17123 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.17851 208.4
[M+Na]+ 503.16045 230.9
[M-H]- 479.16395 224.7
[M+NH4]+ 498.20505 224.4
[M+K]+ 519.13439 199.7
[M+H-H2O]+ 463.16849 198.7
[M+HCOO]- 525.16943 211.7
[M+CH3COO]- 539.18508 239.8
[M+Na-2H]- 501.14590 200.8
[M]+ 480.17068 213.7
[M]- 480.17178 213.7
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.