CID 5047642

Z-phe-arg-amc

Structural Information

Molecular Formula
C33H36N6O6
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-30(41)26(13-8-16-36-32(34)35)38-31(42)27(18-22-9-4-2-5-10-22)39-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27H,8,13,16,18,20H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)
InChIKey
ZZGDDBWFXDMARY-UHFFFAOYSA-N
Compound name
benzyl N-[1-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

48
References

362
Patents

612.26965 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.27693 248.1
[M+Na]+ 635.25887 253.5
[M+NH4]+ 630.30347 248.9
[M+K]+ 651.23281 249.6
[M-H]- 611.26237 254.9
[M+Na-2H]- 633.24432 251.6
[M]+ 612.26910 249.9
[M]- 612.27020 249.9
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.