CID 3075206

172798-64-0

Structural Information

Molecular Formula
C25H32N2O5S
SMILES
CCCCOC1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCSC)C(=O)O
InChI
InChI=1S/C25H32N2O5S/c1-3-4-15-32-20-12-10-19(11-13-20)23(28)27-22(17-18-8-6-5-7-9-18)24(29)26-21(25(30)31)14-16-33-2/h5-13,21-22H,3-4,14-17H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)/t21-,22-/m0/s1
InChIKey
RNTQOGGYJIBDES-VXKWHMMOSA-N
Compound name
(2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.2032 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.21048 215.7
[M+Na]+ 495.19242 214.4
[M-H]- 471.19592 218.6
[M+NH4]+ 490.23702 221.4
[M+K]+ 511.16636 210.7
[M+H-H2O]+ 455.20046 205.7
[M+HCOO]- 517.20140 228.0
[M+CH3COO]- 531.21705 238.0
[M+Na-2H]- 493.17787 210.9
[M]+ 472.20265 219.4
[M]- 472.20375 219.4
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.