CID 16073566

Schembl1057721

Structural Information

Molecular Formula
C34H47ClN6O5S2
SMILES
CCC1=NC(=CS1)CN2CCN(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/C34H47ClN6O5S2/c1-6-31-37-25(21-47-31)19-39-14-15-41(34(39)44)32(23(4)5)33(43)38-29(16-24-10-8-7-9-11-24)30(42)20-40(18-22(2)3)48(45,46)26-12-13-27(35)28(36)17-26/h7-13,17,21-23,29-30,32,42H,6,14-16,18-20,36H2,1-5H3,(H,38,43)/t29-,30+,32-/m0/s1
InChIKey
IYHFPUJUHXLDFR-WTGSTYHVSA-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-oxoimidazolidin-1-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

718.2738 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.28108 258.4
[M+Na]+ 741.26302 256.0
[M-H]- 717.26652 266.1
[M+NH4]+ 736.30762 255.9
[M+K]+ 757.23696 252.7
[M+H-H2O]+ 701.27106 251.5
[M+HCOO]- 763.27200 255.6
[M+CH3COO]- 777.28765 282.8
[M+Na-2H]- 739.24847 250.0
[M]+ 718.27325 264.6
[M]- 718.27435 264.6
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