CID 383887

Nsc672668

Structural Information

Molecular Formula
C33H36N6O6
SMILES
C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)C(CC(=O)N)N
InChI
InChI=1S/C33H36N6O6/c34-25(18-28(35)40)31(42)37-27(15-20-9-3-1-4-10-20)32(43)39-29(16-21-11-5-2-6-12-21)38-30(41)24(33(44)45)17-22-19-36-26-14-8-7-13-23(22)26/h1-14,19,24-25,27,29,36H,15-18,34H2,(H2,35,40)(H,37,42)(H,38,41)(H,39,43)(H,44,45)
InChIKey
MNHAQCQVNUIAMJ-UHFFFAOYSA-N
Compound name
3-[[1-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-phenylethyl]amino]-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.26965 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.27693 236.3
[M+Na]+ 635.25887 230.0
[M-H]- 611.26237 240.5
[M+NH4]+ 630.30347 233.8
[M+K]+ 651.23281 229.8
[M+H-H2O]+ 595.26691 225.6
[M+HCOO]- 657.26785 249.9
[M+CH3COO]- 671.28350 271.5
[M+Na-2H]- 633.24432 264.6
[M]+ 612.26910 231.8
[M]- 612.27020 231.8
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

No patent data available for this compound.