CID 9804740

Eflucimibe

Structural Information

Molecular Formula
C29H43NO2S
SMILES
CCCCCCCCCCCCS[C@@H](C1=CC=CC=C1)C(=O)NC2=C(C(=C(C(=C2)C)O)C)C
InChI
InChI=1S/C29H43NO2S/c1-5-6-7-8-9-10-11-12-13-17-20-33-28(25-18-15-14-16-19-25)29(32)30-26-21-22(2)27(31)24(4)23(26)3/h14-16,18-19,21,28,31H,5-13,17,20H2,1-4H3,(H,30,32)/t28-/m0/s1
InChIKey
ZXEIEKDGPVTZLD-NDEPHWFRSA-N
Compound name
(2S)-2-dodecylsulfanyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

2871
Patents

469.30145 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.30873 221.1
[M+Na]+ 492.29067 222.8
[M-H]- 468.29417 224.4
[M+NH4]+ 487.33527 229.0
[M+K]+ 508.26461 215.4
[M+H-H2O]+ 452.29871 211.4
[M+HCOO]- 514.29965 233.1
[M+CH3COO]- 528.31530 241.3
[M+Na-2H]- 490.27612 214.0
[M]+ 469.30090 227.3
[M]- 469.30200 227.3
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