CID 486209

N-aminooctanoyl-met-8-aminooctanoic acid-oh

Structural Information

Molecular Formula
C21H41N3O4S
SMILES
CSCC[C@@H](C(=O)NCCCCCCCC(=O)O)NC(=O)CCCCCCCN
InChI
InChI=1S/C21H41N3O4S/c1-29-17-14-18(24-19(25)12-8-4-2-6-10-15-22)21(28)23-16-11-7-3-5-9-13-20(26)27/h18H,2-17,22H2,1H3,(H,23,28)(H,24,25)(H,26,27)/t18-/m0/s1
InChIKey
IBLGBTMBIJCKGP-SFHVURJKSA-N
Compound name
8-[[(2S)-2-(8-aminooctanoylamino)-4-methylsulfanylbutanoyl]amino]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.28177 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.28905 209.8
[M+Na]+ 454.27099 206.7
[M-H]- 430.27449 204.9
[M+NH4]+ 449.31559 225.7
[M+K]+ 470.24493 202.7
[M+H-H2O]+ 414.27903 200.5
[M+HCOO]- 476.27997 224.7
[M+CH3COO]- 490.29562 235.0
[M+Na-2H]- 452.25644 202.1
[M]+ 431.28122 213.9
[M]- 431.28232 213.9
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.