CID 108010

L-indospicine

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: 160
Patents: 173.11642 Da
Monoisotopic Mass: -3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	174.12370	140.2
[M+Na]+	196.10564	144.6
[M+NH4]+	191.15024	145.0
[M+K]+	212.07958	142.7
[M-H]-	172.10914	138.3
[M+Na-2H]-	194.09109	140.1
[M]+	173.11587	139.4
[M]-	173.11697	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe