CID 447867

N-(4-aminobutanoyl)-s-(4-methoxybenzyl)-l-cysteinylglycine

Structural Information

Molecular Formula
C17H25N3O5S
SMILES
COC1=CC=C(C=C1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CCCN
InChI
InChI=1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1
InChIKey
OMOPDEZZBQHMGS-AWEZNQCLSA-N
Compound name
2-[[(2R)-2-(4-aminobutanoylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

383.1515 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.158776 190.0
[M+Na]+ 406.140718 190.5
[M-H]- 382.144224 190.0
[M+NH4]+ 401.185323 199.3
[M+K]+ 422.114658 187.6
[M+H-H2O]+ 366.148760 181.1
[M+HCOO]- 428.149701 204.7
[M+CH3COO]- 442.165351 222.8
[M+Na-2H]- 404.126166 186.6
[M]+ 383.15095142 192.2
[M]- 383.15204858 192.2
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

patents stripe