CID 47622

Di-pp-d-lysine

Structural Information

Molecular Formula
C24H30N2O4
SMILES
C1=CC=C(C=C1)CCC(=O)NCCCCC(C(=O)O)NC(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C24H30N2O4/c27-22(16-14-19-9-3-1-4-10-19)25-18-8-7-13-21(24(29)30)26-23(28)17-15-20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18H2,(H,25,27)(H,26,28)(H,29,30)
InChIKey
MGQWZIJSHMDOKX-UHFFFAOYSA-N
Compound name
2,6-bis(3-phenylpropanoylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.22055 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.22783 202.7
[M+Na]+ 433.20977 201.9
[M-H]- 409.21327 205.8
[M+NH4]+ 428.25437 210.5
[M+K]+ 449.18371 198.0
[M+H-H2O]+ 393.21781 192.7
[M+HCOO]- 455.21875 221.5
[M+CH3COO]- 469.23440 227.5
[M+Na-2H]- 431.19522 201.2
[M]+ 410.22000 202.8
[M]- 410.22110 202.8
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.