CID 16073570

Schembl1055442

Structural Information

Molecular Formula
C34H47N5O6S2
SMILES
CC1=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)OC)O
InChI
InChI=1S/C34H47N5O6S2/c1-23(2)19-38(47(43,44)29-14-12-28(45-6)13-15-29)21-31(40)30(18-26-10-8-7-9-11-26)36-33(41)32(24(3)4)39-17-16-37(34(39)42)20-27-22-46-25(5)35-27/h7-15,22-24,30-32,40H,16-21H2,1-6H3,(H,36,41)/t30-,31+,32-/m0/s1
InChIKey
AXHWNLRLHFDCDB-QAXCHELISA-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-oxoimidazolidin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

685.29675 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.30403 254.6
[M+Na]+ 708.28597 251.5
[M-H]- 684.28947 262.2
[M+NH4]+ 703.33057 252.4
[M+K]+ 724.25991 249.8
[M+H-H2O]+ 668.29401 246.8
[M+HCOO]- 730.29495 255.7
[M+CH3COO]- 744.31060 275.9
[M+Na-2H]- 706.27142 246.6
[M]+ 685.29620 260.8
[M]- 685.29730 260.8
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