CID 165429821

Chebi:194108

Structural Information

Molecular Formula
C14H28N4O4
SMILES
C[C@H](CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)C[C@@H](C)N)N
InChI
InChI=1S/C14H28N4O4/c1-9(15)7-12(19)17-6-4-3-5-11(14(21)22)18-13(20)8-10(2)16/h9-11H,3-8,15-16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t9-,10-,11+/m1/s1
InChIKey
QFQQYOKEOZBUHD-MXWKQRLJSA-N
Compound name
(2S)-2,6-bis[[(3R)-3-aminobutanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.21106 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21834 180.4
[M+Na]+ 339.20028 179.8
[M-H]- 315.20378 177.0
[M+NH4]+ 334.24488 191.6
[M+K]+ 355.17422 180.1
[M+H-H2O]+ 299.20832 172.5
[M+HCOO]- 361.20926 198.4
[M+CH3COO]- 375.22491 218.1
[M+Na-2H]- 337.18573 174.2
[M]+ 316.21051 176.9
[M]- 316.21161 176.9
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.