CID 3057917

1-(d-3-propanoylthio-2-methylpropanoyl)-l-prolyl-l-phenylalanine

Structural Information

Molecular Formula
C21H28N2O5S
SMILES
CCC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C21H28N2O5S/c1-3-18(24)29-13-14(2)20(26)23-11-7-10-17(23)19(25)22-16(21(27)28)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3,(H,22,25)(H,27,28)/t14-,16+,17+/m1/s1
InChIKey
UIYPRZQMTGXSEH-PVAVHDDUSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

420.1719 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.17918 202.5
[M+Na]+ 443.16112 202.3
[M-H]- 419.16462 204.9
[M+NH4]+ 438.20572 211.4
[M+K]+ 459.13506 199.9
[M+H-H2O]+ 403.16916 194.6
[M+HCOO]- 465.17010 211.2
[M+CH3COO]- 479.18575 223.8
[M+Na-2H]- 441.14657 194.1
[M]+ 420.17135 203.3
[M]- 420.17245 203.3
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

patents stripe