CID 16073562

Schembl1056307

Structural Information

Molecular Formula
C34H48N6O5S2
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)N)O
InChI
InChI=1S/C34H48N6O5S2/c1-6-31-36-27(22-46-31)20-38-16-17-40(34(38)43)32(24(4)5)33(42)37-29(18-25-10-8-7-9-11-25)30(41)21-39(19-23(2)3)47(44,45)28-14-12-26(35)13-15-28/h7-15,22-24,29-30,32,41H,6,16-21,35H2,1-5H3,(H,37,42)/t29-,30+,32-/m0/s1
InChIKey
KIKUBSNQYMEVPS-WTGSTYHVSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)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

684.31274 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.32002 253.7
[M+Na]+ 707.30196 250.1
[M-H]- 683.30546 260.7
[M+NH4]+ 702.34656 251.2
[M+K]+ 723.27590 247.5
[M+H-H2O]+ 667.31000 245.7
[M+HCOO]- 729.31094 255.0
[M+CH3COO]- 743.32659 278.7
[M+Na-2H]- 705.28741 245.9
[M]+ 684.31219 257.1
[M]- 684.31329 257.1
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