CID 11954066

3,4-dihydro-3-hydroxy-4-s-glutathionyl bromobenzene

Structural Information

Molecular Formula
C16H22BrN3O7S
SMILES
C1=CC(=CC(C1SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)Br
InChI
InChI=1S/C16H22BrN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-12,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,12?/m0/s1
InChIKey
WIPMNDWTVDZAHE-JYBOHDQNSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-(4-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

1
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

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Patent stripe

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