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]+ 384.15878 190.0
[M+Na]+ 406.14072 190.5
[M-H]- 382.14422 190.0
[M+NH4]+ 401.18532 199.3
[M+K]+ 422.11466 187.6
[M+H-H2O]+ 366.14876 181.1
[M+HCOO]- 428.14970 204.7
[M+CH3COO]- 442.16535 222.8
[M+Na-2H]- 404.12617 186.6
[M]+ 383.15095 192.2
[M]- 383.15205 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.