CID 11954067

2,3-dihydro-2-s-glutathionyl-3-hydroxy bromobenzene

Structural Information

Molecular Formula
C16H22BrN3O7S
SMILES
C1=CC(C(C(=C1)Br)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C16H22BrN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-11,14,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,14?/m0/s1
InChIKey
BYHFLDCNLZPMDY-PXAOEZFJSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-(2-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

479.0362 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.04348 184.2
[M+Na]+ 502.02542 176.9
[M+NH4]+ 497.07002 181.9
[M+K]+ 517.99936 182.4
[M-H]- 478.02892 179.4
[M+Na-2H]- 500.01087 179.6
[M]+ 479.03565 179.9
[M]- 479.03675 179.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.