CID 6479718

Chembl426970

Structural Information

Molecular Formula
C22H28N4O8
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CC2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)N)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C22H28N4O8/c23-21(31)15(11-14-6-7-18(27)17(12-14)26(33)34)25-22(32)16(10-13-4-2-1-3-5-13)24-19(28)8-9-20(29)30/h6-9,12-13,15-16,27H,1-5,10-11H2,(H2,23,31)(H,24,28)(H,25,32)(H,29,30)/b9-8+/t15-,16-/m0/s1
InChIKey
LAZQZZMFAHELHM-FHQWLQQXSA-N
Compound name
(E)-4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.1907 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.19798 204.1
[M+Na]+ 499.17992 199.4
[M-H]- 475.18342 204.9
[M+NH4]+ 494.22452 212.1
[M+K]+ 515.15386 194.6
[M+H-H2O]+ 459.18796 199.5
[M+HCOO]- 521.18890 210.7
[M+CH3COO]- 535.20455 232.4
[M+Na-2H]- 497.16537 200.1
[M]+ 476.19015 195.3
[M]- 476.19125 195.3
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

No patent data available for this compound.