CID 17753992

L-gamma-glutamyl-s-[(s)-[(4-bromophenyl)(hydroxy)amino](hydroxy)methyl]-l-cysteinylglycine

Structural Information

Molecular Formula
C17H23BrN4O8S
SMILES
C1=CC(=CC=C1N([C@@H](O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)Br
InChI
InChI=1S/C17H23BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17-/m0/s1
InChIKey
OGZMPQOWGQBWAV-PRXAMGSTSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[(S)-(4-bromo-N-hydroxyanilino)-hydroxymethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.042 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.04928 195.4
[M+Na]+ 545.03122 194.3
[M-H]- 521.03472 194.2
[M+NH4]+ 540.07582 199.9
[M+K]+ 561.00516 184.7
[M+H-H2O]+ 505.03926 189.5
[M+HCOO]- 567.04020 202.4
[M+CH3COO]- 581.05585 240.8
[M+Na-2H]- 543.01667 190.8
[M]+ 522.04145 211.2
[M]- 522.04255 211.2
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.