CID 11505444

862541-45-5

Structural Information

Molecular Formula
C34H39N3O6S
SMILES
CC(C)(CC1=CC=CC(=C1)CC(=O)NCC2=CC(=CC=C2)C3=CC=C(C=C3)O)NC[C@@H](C4=CC(=C(C=C4)O)NS(=O)(=O)C)O
InChI
InChI=1S/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/t32-/m0/s1
InChIKey
YPHDIMUXXABSSO-YTTGMZPUSA-N
Compound name
2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

112
Patents

617.256 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.26328 247.3
[M+Na]+ 640.24522 256.0
[M+NH4]+ 635.28982 249.4
[M+K]+ 656.21916 249.4
[M-H]- 616.24872 252.6
[M+Na-2H]- 638.23067 254.9
[M]+ 617.25545 250.2
[M]- 617.25655 250.2
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