CID 5289108

3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid

Structural Information

Molecular Formula
C10H20N2O4
SMILES
C(CC(=O)O)[C@H](CN)[C@H](CCN)CC(=O)O
InChI
InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1
InChIKey
QMRGRIXXWLVLTR-HTQZYQBOSA-N
Compound name
(3R,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.1423 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.14958 156.7
[M+Na]+ 255.13152 159.0
[M-H]- 231.13502 152.3
[M+NH4]+ 250.17612 171.4
[M+K]+ 271.10546 158.2
[M+H-H2O]+ 215.13956 150.4
[M+HCOO]- 277.14050 174.2
[M+CH3COO]- 291.15615 193.1
[M+Na-2H]- 253.11697 153.7
[M]+ 232.14175 153.6
[M]- 232.14285 153.6
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

No patent data available for this compound.