CID 5747397

Brn 5826795

Structural Information

Molecular Formula
C14H24N2O6
SMILES
C[C@@H](C(=O)O)NC(=O)CCCCCCC(=O)N[C@@H](C)C(=O)O
InChI
InChI=1S/C14H24N2O6/c1-9(13(19)20)15-11(17)7-5-3-4-6-8-12(18)16-10(2)14(21)22/h9-10H,3-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t9-,10-/m0/s1
InChIKey
ISSFNVVYYLDNEF-UWVGGRQHSA-N
Compound name
(2S)-2-[[8-[[(1S)-1-carboxyethyl]amino]-8-oxooctanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.16342 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17070 176.2
[M+Na]+ 339.15264 177.0
[M-H]- 315.15614 172.4
[M+NH4]+ 334.19724 191.4
[M+K]+ 355.12658 177.1
[M+H-H2O]+ 299.16068 169.3
[M+HCOO]- 361.16162 186.2
[M+CH3COO]- 375.17727 209.5
[M+Na-2H]- 337.13809 171.4
[M]+ 316.16287 176.7
[M]- 316.16397 176.7
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.