CID 108172

Octopine

Structural Information

Molecular Formula
C9H18N4O4
SMILES
C[C@H](C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1
InChIKey
IMXSCCDUAFEIOE-RITPCOANSA-N
Compound name
(2S)-2-[[(1R)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

160
References

5439
Patents

246.13281 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.14009 157.4
[M+Na]+ 269.12203 158.5
[M+NH4]+ 264.16663 159.6
[M+K]+ 285.09597 159.3
[M-H]- 245.12553 153.8
[M+Na-2H]- 267.10748 154.8
[M]+ 246.13226 155.3
[M]- 246.13336 155.3
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