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

4
Patents

309.20523 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.212506 178.2
[M+Na]+ 332.194448 178.6
[M-H]- 308.197954 178.1
[M+NH4]+ 327.239053 190.2
[M+K]+ 348.168388 177.3
[M+H-H2O]+ 292.202490 170.5
[M+HCOO]- 354.203431 195.3
[M+CH3COO]- 368.219081 214.3
[M+Na-2H]- 330.179896 173.2
[M]+ 309.20468142 173.0
[M]- 309.20577858 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