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

15
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

literature stripe

Patent stripe

patents stripe