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

97
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 138.3
[M+Na]+ 198.07368 144.7
[M+NH4]+ 193.11828 143.1
[M+K]+ 214.04762 142.2
[M-H]- 174.07718 134.9
[M+Na-2H]- 196.05913 138.7
[M]+ 175.08391 137.6
[M]- 175.08501 137.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe