CID 16073572

Schembl1056403

Structural Information

Molecular Formula
C33H43N5O7S2
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)O)O
InChI
InChI=1S/C33H43N5O7S2/c1-21(2)16-36(47(44,45)27-13-11-26(39)12-14-27)18-29(40)28(15-24-9-7-6-8-10-24)35-32(42)31(22(3)4)38-19-30(41)37(33(38)43)17-25-20-46-23(5)34-25/h6-14,20-22,28-29,31,39-40H,15-19H2,1-5H3,(H,35,42)/t28-,29+,31-/m0/s1
InChIKey
ZTGNBZUFOIYGCQ-FLBADVGZSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)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

1
References

9
Patents

685.2604 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.26768 251.9
[M+Na]+ 708.24962 249.1
[M-H]- 684.25312 258.6
[M+NH4]+ 703.29422 249.0
[M+K]+ 724.22356 247.3
[M+H-H2O]+ 668.25766 244.9
[M+HCOO]- 730.25860 252.1
[M+CH3COO]- 744.27425 274.5
[M+Na-2H]- 706.23507 244.3
[M]+ 685.25985 257.1
[M]- 685.26095 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