CID 6479717

Chembl366146

Structural Information

Molecular Formula
C34H51N5O9
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CC2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)NCCCCCCCCCCCC(=O)N)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C34H51N5O9/c35-30(41)15-11-6-4-2-1-3-5-7-12-20-36-33(45)26(22-25-16-17-29(40)28(23-25)39(47)48)38-34(46)27(21-24-13-9-8-10-14-24)37-31(42)18-19-32(43)44/h16-19,23-24,26-27,40H,1-15,20-22H2,(H2,35,41)(H,36,45)(H,37,42)(H,38,46)(H,43,44)/b19-18+/t26-,27-/m0/s1
InChIKey
ZAUXSCWLOFKDLR-OBWQVAEMSA-N
Compound name
(E)-4-[[(2S)-1-[[(2S)-1-[(12-amino-12-oxododecyl)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

673.36865 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.37593 249.7
[M+Na]+ 696.35787 262.2
[M-H]- 672.36137 260.4
[M+NH4]+ 691.40247 256.7
[M+K]+ 712.33181 255.4
[M+H-H2O]+ 656.36591 241.8
[M+HCOO]- 718.36685 245.6
[M+CH3COO]- 732.38250 273.0
[M+Na-2H]- 694.34332 237.8
[M]+ 673.36810 233.7
[M]- 673.36920 233.7
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.