CID 129320332

(e)-1-(glutathion-s-yl)-n-hydroxy-2-(4-hydroxyphenyl)ethan-1-imine

Structural Information

Molecular Formula
C18H24N4O8S
SMILES
C1=CC(=CC=C1C/C(=N/O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C18H24N4O8S/c19-12(18(28)29)5-6-14(24)21-13(17(27)20-8-16(25)26)9-31-15(22-30)7-10-1-3-11(23)4-2-10/h1-4,12-13,23,30H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/b22-15-/t12-,13-/m0/s1
InChIKey
ASVZVVIRLJACCB-XUJJJAFJSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(Z)-N-hydroxy-C-[(4-hydroxyphenyl)methyl]carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

456.13147 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.13875 201.9
[M+Na]+ 479.12069 198.8
[M-H]- 455.12419 198.7
[M+NH4]+ 474.16529 205.5
[M+K]+ 495.09463 198.0
[M+H-H2O]+ 439.12873 192.6
[M+HCOO]- 501.12967 212.0
[M+CH3COO]- 515.14532 234.8
[M+Na-2H]- 477.10614 195.9
[M]+ 456.13092 200.6
[M]- 456.13202 200.6
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.