CID 90659351

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

Structural Information

Molecular Formula
C17H30N4O7S2
SMILES
CSCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C17H30N4O7S2/c1-29-8-4-2-3-5-14(21-28)30-10-12(16(25)19-9-15(23)24)20-13(22)7-6-11(18)17(26)27/h11-12,28H,2-10,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/b21-14+/t11-,12-/m0/s1
InChIKey
QUHKCUMRZNSHRI-VSDCOVJQSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-N-hydroxy-C-(5-methylsulfanylpentyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

466.15558 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.16286 204.6
[M+Na]+ 489.14480 227.5
[M-H]- 465.14830 221.5
[M+NH4]+ 484.18940 221.0
[M+K]+ 505.11874 196.5
[M+H-H2O]+ 449.15284 195.0
[M+HCOO]- 511.15378 208.6
[M+CH3COO]- 525.16943 237.0
[M+Na-2H]- 487.13025 197.3
[M]+ 466.15503 210.3
[M]- 466.15613 210.3
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.