CID 514017

Schembl30486900

Structural Information

Molecular Formula
C36H44N6O5S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C3=NC=CN=C3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C36H44N6O5S/c1-26(2)24-42(48(46,47)31-18-16-29(37)17-19-31)30(25-43)15-9-10-20-40-36(45)34(41-35(44)32-23-38-21-22-39-32)33(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-19,21-23,26,30,33-34,43H,9-10,15,20,24-25,37H2,1-2H3,(H,40,45)(H,41,44)/t30-,34-/m0/s1
InChIKey
AFARLQZKRPZNCD-NHZFLZHXSA-N
Compound name
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

672.3094 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.31668 249.9
[M+Na]+ 695.29862 243.9
[M-H]- 671.30212 256.1
[M+NH4]+ 690.34322 243.1
[M+K]+ 711.27256 241.1
[M+H-H2O]+ 655.30666 236.9
[M+HCOO]- 717.30760 258.2
[M+CH3COO]- 731.32325 279.8
[M+Na-2H]- 693.28407 249.4
[M]+ 672.30885 250.0
[M]- 672.30995 250.0
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

patents stripe