PubChemLite - [2,4,6-triisopropyl-phenylsulfonyl-l-[3-amidino-phenylalanine]]-piperazine-n'-beta-alanine (C32H48N6O4S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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