CID 3075624

Rcc-66

Structural Information

Molecular Formula
C30H45NO3
SMILES
CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=C(C=C2)C3CCCCC3)O
InChI
InChI=1S/C30H45NO3/c1-5-31(6-2)23-13-22-29(3,4)34-28(32)30(33,26-16-11-8-12-17-26)27-20-18-25(19-21-27)24-14-9-7-10-15-24/h18-21,24,26,33H,5-12,14-17,23H2,1-4H3
InChIKey
HHQDKXPELORTBB-UHFFFAOYSA-N
Compound name
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-(4-cyclohexylphenyl)-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.33994 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.34722 222.1
[M+Na]+ 490.32916 221.9
[M-H]- 466.33266 225.2
[M+NH4]+ 485.37376 227.6
[M+K]+ 506.30310 214.7
[M+H-H2O]+ 450.33720 207.1
[M+HCOO]- 512.33814 225.9
[M+CH3COO]- 526.35379 240.1
[M+Na-2H]- 488.31461 217.1
[M]+ 467.33939 210.6
[M]- 467.34049 210.6
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.