CID 177640105

Chembl6068342

Structural Information

Molecular Formula
C24H27NO4
SMILES
C[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)C2=CC(=C(C=C2)C#N)CC3=CC=C(C=C3)C4CC4)CO)O
InChI
InChI=1S/C24H27NO4/c1-14-22(27)21(13-26)29-24(23(14)28)18-8-9-19(12-25)20(11-18)10-15-2-4-16(5-3-15)17-6-7-17/h2-5,8-9,11,14,17,21-24,26-28H,6-7,10,13H2,1H3/t14-,21+,22-,23+,24-/m0/s1
InChIKey
PRQXXKCYNYBDQZ-WVMDRPGDSA-N
Compound name
2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

393.194 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20128 186.2
[M+Na]+ 416.18322 200.2
[M-H]- 392.18672 195.7
[M+NH4]+ 411.22782 191.4
[M+K]+ 432.15716 190.3
[M+H-H2O]+ 376.19126 175.0
[M+HCOO]- 438.19220 199.3
[M+CH3COO]- 452.20785 228.3
[M+Na-2H]- 414.16867 186.1
[M]+ 393.19345 183.7
[M]- 393.19455 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.