CID 6480966

Chembl48453

Structural Information

Molecular Formula
C19H28FN3O4S2
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC1=CC(=CC=C1)F)N
InChI
InChI=1S/C19H28FN3O4S2/c1-28-8-6-15(18(25)23-16(19(26)27)7-9-29-2)22-17(24)14(21)11-12-4-3-5-13(20)10-12/h3-5,10,14-16H,6-9,11,21H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t14-,15-,16-/m0/s1
InChIKey
MKWZVPYAIKDALZ-JYJNAYRXSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.1505 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.15778 201.4
[M+Na]+ 468.13972 199.8
[M-H]- 444.14322 198.6
[M+NH4]+ 463.18432 207.9
[M+K]+ 484.11366 194.9
[M+H-H2O]+ 428.14776 191.6
[M+HCOO]- 490.14870 205.9
[M+CH3COO]- 504.16435 234.5
[M+Na-2H]- 466.12517 194.4
[M]+ 445.14995 201.3
[M]- 445.15105 201.3
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.