CID 101164969

L-gamma-glutamyl-s-[(2-phenylethyl)carbamothioyl]-l-cysteinylglycine

Structural Information

Molecular Formula
C19H26N4O6S2
SMILES
C1=CC=C(C=C1)CCNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C19H26N4O6S2/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1
InChIKey
WSGBVCNCZSZCGE-KBPBESRZSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2-phenylethylcarbamothioylsulfanyl)propan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

470.12936 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.13664 205.9
[M+Na]+ 493.11858 201.7
[M-H]- 469.12208 202.4
[M+NH4]+ 488.16318 209.5
[M+K]+ 509.09252 197.5
[M+H-H2O]+ 453.12662 196.3
[M+HCOO]- 515.12756 210.6
[M+CH3COO]- 529.14321 236.8
[M+Na-2H]- 491.10403 200.5
[M]+ 470.12881 204.2
[M]- 470.12991 204.2
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.