CID 9949212

Isoleucyl-prolyl-proline

Structural Information

Molecular Formula
C16H27N3O4
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)N
InChI
InChI=1S/C16H27N3O4/c1-3-10(2)13(17)15(21)18-8-4-6-11(18)14(20)19-9-5-7-12(19)16(22)23/h10-13H,3-9,17H2,1-2H3,(H,22,23)/t10-,11-,12-,13-/m0/s1
InChIKey
FQYQMFCIJNWDQZ-CYDGBPFRSA-N
Compound name
(2S)-1-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

92
References

9102
Patents

325.20016 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.207436 180.6
[M+Na]+ 348.189378 181.6
[M-H]- 324.192884 182.0
[M+NH4]+ 343.233983 193.5
[M+K]+ 364.163318 180.7
[M+H-H2O]+ 308.197420 173.1
[M+HCOO]- 370.198361 192.8
[M+CH3COO]- 384.214011 208.4
[M+Na-2H]- 346.174826 171.3
[M]+ 325.19961142 174.9
[M]- 325.20070858 174.9
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