CID 496756

Nsc698200

Structural Information

Molecular Formula
C25H25NO3
SMILES
CC(C1=CC=CC=C1)C(CC#N)C2CCCC2(C#CC3=CC4=C(C=C3)OCO4)O
InChI
InChI=1S/C25H25NO3/c1-18(20-6-3-2-4-7-20)21(12-15-26)22-8-5-13-25(22,27)14-11-19-9-10-23-24(16-19)29-17-28-23/h2-4,6-7,9-10,16,18,21-22,27H,5,8,12-13,17H2,1H3
InChIKey
XPEYZNLDVVAOPM-UHFFFAOYSA-N
Compound name
3-[2-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-hydroxycyclopentyl]-4-phenylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.18344 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.19072 198.1
[M+Na]+ 410.17266 208.5
[M-H]- 386.17616 202.5
[M+NH4]+ 405.21726 207.1
[M+K]+ 426.14660 196.8
[M+H-H2O]+ 370.18070 182.2
[M+HCOO]- 432.18164 203.1
[M+CH3COO]- 446.19729 202.4
[M+Na-2H]- 408.15811 194.0
[M]+ 387.18289 188.8
[M]- 387.18399 188.8
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.