CID 15956710

Schembl1058376

Structural Information

Molecular Formula
C34H45N5O7S2
SMILES
CC1=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)OC)O
InChI
InChI=1S/C34H45N5O7S2/c1-22(2)17-37(48(44,45)28-14-12-27(46-6)13-15-28)19-30(40)29(16-25-10-8-7-9-11-25)36-33(42)32(23(3)4)39-20-31(41)38(34(39)43)18-26-21-47-24(5)35-26/h7-15,21-23,29-30,32,40H,16-20H2,1-6H3,(H,36,42)/t29-,30+,32-/m0/s1
InChIKey
SOHDQNUSHGBLEI-WTGSTYHVSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

699.27606 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.28334 256.8
[M+Na]+ 722.26528 254.0
[M-H]- 698.26878 264.6
[M+NH4]+ 717.30988 254.0
[M+K]+ 738.23922 252.7
[M+H-H2O]+ 682.27332 249.3
[M+HCOO]- 744.27426 258.1
[M+CH3COO]- 758.28991 278.7
[M+Na-2H]- 720.25073 248.9
[M]+ 699.27551 263.9
[M]- 699.27661 263.9
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