CID 16073576

Schembl1058088

Structural Information

Molecular Formula
C34H45ClN6O7S2
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=CSC(=N3)COC)O)S(=O)(=O)C4=CC(=C(C=C4)Cl)N
InChI
InChI=1S/C34H45ClN6O7S2/c1-21(2)15-39(50(46,47)25-11-12-26(35)27(36)14-25)17-29(42)28(13-23-9-7-6-8-10-23)38-33(44)32(22(3)4)41-18-31(43)40(34(41)45)16-24-20-49-30(37-24)19-48-5/h6-12,14,20-22,28-29,32,42H,13,15-19,36H2,1-5H3,(H,38,44)/t28-,29+,32-/m0/s1
InChIKey
AYBWEBHGGKBTKM-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-(methoxymethyl)-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

9
Patents

748.248 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.25528 262.0
[M+Na]+ 771.23722 259.3
[M-H]- 747.24072 270.0
[M+NH4]+ 766.28182 258.0
[M+K]+ 787.21116 257.4
[M+H-H2O]+ 731.24526 255.5
[M+HCOO]- 793.24620 259.6
[M+CH3COO]- 807.26185 287.7
[M+Na-2H]- 769.22267 254.6
[M]+ 748.24745 270.4
[M]- 748.24855 270.4
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