CID 5272598

4-(2-aminothiazol-4-yl)-n-(1h-benzimidazol-2-ylmethyl)-n-[2-[benzyl-[(1s)-1-phenylethyl]amino]-2-oxo-ethyl]benzamide

Structural Information

Molecular Formula
C35H32N6O2S
SMILES
C[C@@H](C1=CC=CC=C1)N(CC2=CC=CC=C2)C(=O)CN(CC3=NC4=CC=CC=C4N3)C(=O)C5=CC=C(C=C5)C6=CSC(=N6)N
InChI
InChI=1S/C35H32N6O2S/c1-24(26-12-6-3-7-13-26)41(20-25-10-4-2-5-11-25)33(42)22-40(21-32-37-29-14-8-9-15-30(29)38-32)34(43)28-18-16-27(17-19-28)31-23-44-35(36)39-31/h2-19,23-24H,20-22H2,1H3,(H2,36,39)(H,37,38)/t24-/m0/s1
InChIKey
JWZJZHZBMWNGKM-DEOSSOPVSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)-N-(1H-benzimidazol-2-ylmethyl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.2308 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.23808 235.6
[M+Na]+ 623.22002 237.7
[M-H]- 599.22352 249.4
[M+NH4]+ 618.26462 237.2
[M+K]+ 639.19396 231.8
[M+H-H2O]+ 583.22806 224.2
[M+HCOO]- 645.22900 250.3
[M+CH3COO]- 659.24465 240.6
[M+Na-2H]- 621.20547 233.4
[M]+ 600.23025 238.4
[M]- 600.23135 238.4
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.