CID 461066

Enantiomer of ag1284

Structural Information

Molecular Formula
C39H52N2O5
SMILES
CCC1(CCCC1)N(CCO)C(=O)C2=CC=CC=C2CCC(CC3=C(C=C(C=C3)C)C(=O)N(CCO)C(C)(C)C4=CC=CC=C4)O
InChI
InChI=1S/C39H52N2O5/c1-5-39(21-11-12-22-39)41(24-26-43)36(45)34-16-10-9-13-30(34)19-20-33(44)28-31-18-17-29(2)27-35(31)37(46)40(23-25-42)38(3,4)32-14-7-6-8-15-32/h6-10,13-18,27,33,42-44H,5,11-12,19-26,28H2,1-4H3
InChIKey
MBNPLZRTGOAFGX-UHFFFAOYSA-N
Compound name
2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-N-(2-hydroxyethyl)-5-methyl-N-(2-phenylpropan-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

628.38763 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.39491 256.7
[M+Na]+ 651.37685 262.6
[M+NH4]+ 646.42145 260.6
[M+K]+ 667.35079 257.4
[M-H]- 627.38035 261.6
[M+Na-2H]- 649.36230 262.7
[M]+ 628.38708 258.6
[M]- 628.38818 258.6
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

No patent data available for this compound.