CID 86278345

Schembl19712179

Structural Information

Molecular Formula
C19H37N3O6
SMILES
C1C[C@H](N(C1)CCCOCCOCCCNCCCC[C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C19H37N3O6/c20-16(18(23)24)6-1-2-8-21-9-4-12-27-14-15-28-13-5-11-22-10-3-7-17(22)19(25)26/h16-17,21H,1-15,20H2,(H,23,24)(H,25,26)/t16-,17-/m0/s1
InChIKey
OJQLGILETRTDGQ-IRXDYDNUSA-N
Compound name
(2S)-1-[3-[2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]propoxy]ethoxy]propyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1065
Patents

403.26825 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.27553 197.7
[M+Na]+ 426.25747 195.7
[M-H]- 402.26097 194.1
[M+NH4]+ 421.30207 205.8
[M+K]+ 442.23141 194.1
[M+H-H2O]+ 386.26551 188.7
[M+HCOO]- 448.26645 212.4
[M+CH3COO]- 462.28210 224.0
[M+Na-2H]- 424.24292 192.2
[M]+ 403.26770 198.8
[M]- 403.26880 198.8
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