CID 108010

(2s)-2,7-diamino-7-iminoheptanoic acid

Structural Information

Molecular Formula
C7H15N3O2
SMILES
C(CCC(=N)N)C[C@@H](C(=O)O)N
InChI
InChI=1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/t5-/m0/s1
InChIKey
SILQDLDAWPQMEL-YFKPBYRVSA-N
Compound name
(2S)-2,7-diamino-7-iminoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

162
Patents

173.11642 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.12370 140.8
[M+Na]+ 196.10564 144.3
[M-H]- 172.10914 138.4
[M+NH4]+ 191.15024 158.4
[M+K]+ 212.07958 143.4
[M+H-H2O]+ 156.11368 134.6
[M+HCOO]- 218.11462 162.3
[M+CH3COO]- 232.13027 186.4
[M+Na-2H]- 194.09109 141.2
[M]+ 173.11587 135.4
[M]- 173.11697 135.4
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