CID 3086434

Brn 5599738

Structural Information

Molecular Formula
C16H27N3O3
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC1C=CC(C=C1)N)C(=O)O)N
InChI
InChI=1S/C16H27N3O3/c1-3-10(2)14(18)15(20)19-13(16(21)22)9-6-11-4-7-12(17)8-5-11/h4-5,7-8,10-14H,3,6,9,17-18H2,1-2H3,(H,19,20)(H,21,22)/t10-,11?,12?,13-,14-/m0/s1
InChIKey
AFBIDHYBVNNJGJ-ASUPZPJHSA-N
Compound name
(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

309.20523 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.21251 178.2
[M+Na]+ 332.19445 178.6
[M-H]- 308.19795 178.1
[M+NH4]+ 327.23905 190.2
[M+K]+ 348.16839 177.3
[M+H-H2O]+ 292.20249 170.5
[M+HCOO]- 354.20343 195.3
[M+CH3COO]- 368.21908 214.3
[M+Na-2H]- 330.17990 173.2
[M]+ 309.20468 173.0
[M]- 309.20578 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe