CID 16073580

Schembl1055933

Structural Information

Molecular Formula
C38H45ClN6O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N2CC(=O)N(C2=O)CC3=NC4=CC=CC=C4C=C3)O)S(=O)(=O)C5=CC(=C(C=C5)Cl)N
InChI
InChI=1S/C38H45ClN6O6S/c1-24(2)20-43(52(50,51)29-16-17-30(39)31(40)19-29)22-34(46)33(18-26-10-6-5-7-11-26)42-37(48)36(25(3)4)45-23-35(47)44(38(45)49)21-28-15-14-27-12-8-9-13-32(27)41-28/h5-17,19,24-25,33-34,36,46H,18,20-23,40H2,1-4H3,(H,42,48)/t33-,34+,36-/m0/s1
InChIKey
KYVMZYNXLCYKIS-LFBNJJMOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[2,4-dioxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

748.281 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.28828 263.1
[M+Na]+ 771.27022 260.4
[M-H]- 747.27372 270.9
[M+NH4]+ 766.31482 257.0
[M+K]+ 787.24416 258.1
[M+H-H2O]+ 731.27826 253.5
[M+HCOO]- 793.27920 262.5
[M+CH3COO]- 807.29485 292.8
[M+Na-2H]- 769.25567 257.8
[M]+ 748.28045 268.5
[M]- 748.28155 268.5
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