CID 2572

Spermidic acid

Structural Information

Molecular Formula
C7H13NO4
SMILES
C(CC(=O)O)CNCCC(=O)O
InChI
InChI=1S/C7H13NO4/c9-6(10)2-1-4-8-5-3-7(11)12/h8H,1-5H2,(H,9,10)(H,11,12)
InChIKey
SRGQUICKDUQCKO-UHFFFAOYSA-N
Compound name
4-(2-carboxyethylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

93
Patents

175.08446 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.09174 138.0
[M+Na]+ 198.07368 143.0
[M-H]- 174.07718 135.2
[M+NH4]+ 193.11828 156.1
[M+K]+ 214.04762 142.2
[M+H-H2O]+ 158.08172 132.7
[M+HCOO]- 220.08266 158.7
[M+CH3COO]- 234.09831 177.9
[M+Na-2H]- 196.05913 141.1
[M]+ 175.08391 138.0
[M]- 175.08501 138.0
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.