CID 24847679

Xanthene-9-acetic acid, 2-(dicyclohexylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C29H37NO3
SMILES
C1CCC(CC1)N(CCOC(=O)CC2C3=CC=CC=C3OC4=CC=CC=C24)C5CCCCC5
InChI
InChI=1S/C29H37NO3/c31-29(21-26-24-15-7-9-17-27(24)33-28-18-10-8-16-25(26)28)32-20-19-30(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h7-10,15-18,22-23,26H,1-6,11-14,19-21H2
InChIKey
CYJHUZGQVWYWDP-UHFFFAOYSA-N
Compound name
2-(dicyclohexylamino)ethyl 2-(9H-xanthen-9-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.27734 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.284616 208.6
[M+Na]+ 470.266558 205.8
[M-H]- 446.270064 217.3
[M+NH4]+ 465.311163 216.1
[M+K]+ 486.240498 202.4
[M+H-H2O]+ 430.274600 196.2
[M+HCOO]- 492.275541 218.2
[M+CH3COO]- 506.291191 213.4
[M+Na-2H]- 468.252006 207.6
[M]+ 447.27679142 201.4
[M]- 447.27788858 201.4
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.