CID 5289531

[2,4,6-triisopropyl-phenylsulfonyl-l-[3-amidino-phenylalanine]]-piperazine-n'-beta-alanine

Structural Information

Molecular Formula
C32H48N6O4S
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)N[C@@H](CC2=CC(=CC=C2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN)C(C)C
InChI
InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1
InChIKey
WATXEHGLYJKXOF-NDEPHWFRSA-N
Compound name
3-[(2S)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

612.34576 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.35304 244.5
[M+Na]+ 635.33498 240.8
[M-H]- 611.33848 247.9
[M+NH4]+ 630.37958 241.7
[M+K]+ 651.30892 237.7
[M+H-H2O]+ 595.34302 234.3
[M+HCOO]- 657.34396 248.1
[M+CH3COO]- 671.35961 277.1
[M+Na-2H]- 633.32043 235.6
[M]+ 612.34521 241.2
[M]- 612.34631 241.2
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.