CID 9882882

Nicotianamine

Structural Information

Molecular Formula
C12H21N3O6
SMILES
C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N
InChI
InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
InChIKey
KRGPXXHMOXVMMM-CIUDSAMLSA-N
Compound name
(2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

121
References

794
Patents

303.14304 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15032 182.0
[M+Na]+ 326.13226 179.1
[M+NH4]+ 321.17686 178.8
[M+K]+ 342.10620 181.7
[M-H]- 302.13576 174.0
[M+Na-2H]- 324.11771 175.0
[M]+ 303.14249 176.9
[M]- 303.14359 176.9
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