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]+ 448.28462 208.6
[M+Na]+ 470.26656 205.8
[M-H]- 446.27006 217.3
[M+NH4]+ 465.31116 216.1
[M+K]+ 486.24050 202.4
[M+H-H2O]+ 430.27460 196.2
[M+HCOO]- 492.27554 218.2
[M+CH3COO]- 506.29119 213.4
[M+Na-2H]- 468.25201 207.6
[M]+ 447.27679 201.4
[M]- 447.27789 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.