CID 16073567

Schembl1056967

Structural Information

Molecular Formula
C34H45ClN6O6S2
SMILES
CCC1=NC(=CS1)CN2C(=O)CN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC(C)C)S(=O)(=O)C4=CC(=C(C=C4)Cl)N)O
InChI
InChI=1S/C34H45ClN6O6S2/c1-6-30-37-24(20-48-30)17-40-31(43)19-41(34(40)45)32(22(4)5)33(44)38-28(14-23-10-8-7-9-11-23)29(42)18-39(16-21(2)3)49(46,47)25-12-13-26(35)27(36)15-25/h7-13,15,20-22,28-29,32,42H,6,14,16-19,36H2,1-5H3,(H,38,44)/t28-,29+,32-/m0/s1
InChIKey
KPSAFDDEVLMOKD-LBRLCBGXSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

732.25305 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.26033 260.9
[M+Na]+ 755.24227 258.8
[M-H]- 731.24577 268.9
[M+NH4]+ 750.28687 257.7
[M+K]+ 771.21621 255.9
[M+H-H2O]+ 715.25031 254.3
[M+HCOO]- 777.25125 258.3
[M+CH3COO]- 791.26690 285.7
[M+Na-2H]- 753.22772 252.6
[M]+ 732.25250 268.1
[M]- 732.25360 268.1
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