CID 5467732

Mofarotene

Structural Information

Molecular Formula
C29H39NO2
SMILES
C/C(=C\C1=CC=C(C=C1)OCCN2CCOCC2)/C3=CC4=C(C=C3)C(CCC4(C)C)(C)C
InChI
InChI=1S/C29H39NO2/c1-22(24-8-11-26-27(21-24)29(4,5)13-12-28(26,2)3)20-23-6-9-25(10-7-23)32-19-16-30-14-17-31-18-15-30/h6-11,20-21H,12-19H2,1-5H3/b22-20+
InChIKey
OUQPTBCOEKUHBH-LSDHQDQOSA-N
Compound name
4-[2-[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenoxy]ethyl]morpholine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

10228
Patents

433.29807 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.30535 212.8
[M+Na]+ 456.28729 216.2
[M-H]- 432.29079 220.4
[M+NH4]+ 451.33189 224.0
[M+K]+ 472.26123 211.5
[M+H-H2O]+ 416.29533 200.9
[M+HCOO]- 478.29627 222.9
[M+CH3COO]- 492.31192 219.4
[M+Na-2H]- 454.27274 211.6
[M]+ 433.29752 210.2
[M]- 433.29862 210.2
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