CID 16073573

Schembl1055988

Structural Information

Molecular Formula
C34H45N5O8S2
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)O
InChI
InChI=1S/C34H45N5O8S2/c1-22(2)16-37(49(45,46)27-13-11-26(40)12-14-27)18-29(41)28(15-24-9-7-6-8-10-24)36-33(43)32(23(3)4)39-19-31(42)38(34(39)44)17-25-21-48-30(35-25)20-47-5/h6-14,21-23,28-29,32,40-41H,15-20H2,1-5H3,(H,36,43)/t28-,29+,32-/m0/s1
InChIKey
KPYKTOOBHDRONS-LBRLCBGXSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-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

11
Patents

715.27094 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.27822 256.9
[M+Na]+ 738.26016 252.9
[M-H]- 714.26366 263.3
[M+NH4]+ 733.30476 252.5
[M+K]+ 754.23410 252.1
[M+H-H2O]+ 698.26820 249.7
[M+HCOO]- 760.26914 257.0
[M+CH3COO]- 774.28479 279.1
[M+Na-2H]- 736.24561 249.7
[M]+ 715.27039 263.5
[M]- 715.27149 263.5
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