CID 194196

Carboxyspermidine

Structural Information

Molecular Formula
C8H19N3O2
SMILES
C(C[C@@H](C(=O)O)N)CNCCCN
InChI
InChI=1S/C8H19N3O2/c9-4-2-6-11-5-1-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/t7-/m0/s1
InChIKey
PUDIBYZCMYMCQI-ZETCQYMHSA-N
Compound name
(2S)-2-amino-5-(3-aminopropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

74
Patents

189.14772 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.154996 145.2
[M+Na]+ 212.136938 148.3
[M-H]- 188.140444 142.5
[M+NH4]+ 207.181543 162.4
[M+K]+ 228.110878 147.2
[M+H-H2O]+ 172.144980 138.7
[M+HCOO]- 234.145921 167.2
[M+CH3COO]- 248.161571 189.3
[M+Na-2H]- 210.122386 146.5
[M]+ 189.14717142 141.6
[M]- 189.14826858 141.6
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