CID 439517

Agaritine

Structural Information

Molecular Formula
C12H17N3O4
SMILES
C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKey
SRSPQXBFDCGXIZ-JTQLQIEISA-N
Compound name
(2S)-2-amino-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

48
References

139
Patents

267.12192 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.12920 161.4
[M+Na]+ 290.11114 166.8
[M+NH4]+ 285.15574 165.2
[M+K]+ 306.08508 164.8
[M-H]- 266.11464 160.8
[M+Na-2H]- 288.09659 163.1
[M]+ 267.12137 161.1
[M]- 267.12247 161.1
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