CID 5487171

N-(8-amino-1-carboxyoctyl)-alanyl-proline

Structural Information

Molecular Formula
C17H31N3O5
SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCCCCCCN)C(=O)O
InChI
InChI=1S/C17H31N3O5/c1-12(15(21)20-11-7-9-14(20)17(24)25)19-13(16(22)23)8-5-3-2-4-6-10-18/h12-14,19H,2-11,18H2,1H3,(H,22,23)(H,24,25)/t12-,13-,14-/m0/s1
InChIKey
BVFMABDUHNUCMQ-IHRRRGAJSA-N
Compound name
(2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

17
Patents

357.22638 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.23366 188.9
[M+Na]+ 380.21560 188.0
[M-H]- 356.21910 186.1
[M+NH4]+ 375.26020 198.9
[M+K]+ 396.18954 186.7
[M+H-H2O]+ 340.22364 181.0
[M+HCOO]- 402.22458 202.3
[M+CH3COO]- 416.24023 216.5
[M+Na-2H]- 378.20105 181.5
[M]+ 357.22583 185.8
[M]- 357.22693 185.8
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