CID 59730981

Schembl2734522

Structural Information

Molecular Formula
C26H26N2O4
SMILES
CCOC(=O)C1=CC=C(C=C1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC4=C3CC(CC4)O
InChI
InChI=1S/C26H26N2O4/c1-2-32-25(30)19-11-9-17(10-12-19)20-6-3-7-21(15-20)27-26(31)28-24-8-4-5-18-13-14-22(29)16-23(18)24/h3-12,15,22,29H,2,13-14,16H2,1H3,(H2,27,28,31)
InChIKey
IWMJRJDFRWWJBW-UHFFFAOYSA-N
Compound name
ethyl 4-[3-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)carbamoylamino]phenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

430.18927 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.19655 202.5
[M+Na]+ 453.17849 205.2
[M-H]- 429.18199 210.5
[M+NH4]+ 448.22309 210.9
[M+K]+ 469.15243 200.3
[M+H-H2O]+ 413.18653 191.9
[M+HCOO]- 475.18747 220.3
[M+CH3COO]- 489.20312 231.8
[M+Na-2H]- 451.16394 203.6
[M]+ 430.18872 200.0
[M]- 430.18982 200.0
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

patents stripe