CID 21116273

19213-75-3

Structural Information

Molecular Formula
C22H42N2O4
SMILES
CCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CCCCCCC
InChI
InChI=1S/C22H42N2O4/c1-3-5-7-9-11-16-20(25)23-18-14-13-15-19(22(27)28)24-21(26)17-12-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t19-/m0/s1
InChIKey
FFRCNMMHOOKLAK-IBGZPJMESA-N
Compound name
(2S)-2,6-bis(octanoylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

398.31445 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.321726 208.1
[M+Na]+ 421.303668 206.3
[M-H]- 397.307174 204.1
[M+NH4]+ 416.348273 219.6
[M+K]+ 437.277608 203.5
[M+H-H2O]+ 381.311710 199.7
[M+HCOO]- 443.312651 219.4
[M+CH3COO]- 457.328301 229.8
[M+Na-2H]- 419.289116 202.0
[M]+ 398.31390142 212.6
[M]- 398.31499858 212.6
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

patents stripe