CID 154340

Rcc-36 free base

Structural Information

Molecular Formula
C22H31NO3
SMILES
CCNCC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
InChI
InChI=1S/C22H31NO3/c1-4-23-17-11-16-21(2,3)26-20(24)22(25,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5,7-8,12-13,19,23,25H,4,6,9-10,14-15,17H2,1-3H3
InChIKey
BWTHWMSRTKTAFC-UHFFFAOYSA-N
Compound name
[5-(ethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

24
Patents

357.2304 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.23768 195.5
[M+Na]+ 380.21962 198.7
[M-H]- 356.22312 196.7
[M+NH4]+ 375.26422 205.0
[M+K]+ 396.19356 192.7
[M+H-H2O]+ 340.22766 182.1
[M+HCOO]- 402.22860 204.1
[M+CH3COO]- 416.24425 217.6
[M+Na-2H]- 378.20507 195.5
[M]+ 357.22985 186.3
[M]- 357.23095 186.3
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.