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]+ 233.149576 156.7
[M+Na]+ 255.131518 159.0
[M-H]- 231.135024 152.3
[M+NH4]+ 250.176123 171.4
[M+K]+ 271.105458 158.2
[M+H-H2O]+ 215.139560 150.4
[M+HCOO]- 277.140501 174.2
[M+CH3COO]- 291.156151 193.1
[M+Na-2H]- 253.116966 153.7
[M]+ 232.14175142 153.6
[M]- 232.14284858 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.