CID 3086218

85959-61-1

Structural Information

Molecular Formula
C31H38N2O3
SMILES
CCN(CC)C1=C[C@H]2C(=C(C3=C(O2)C=C(C(=C3)C)N(CC)CC)C4=CC=CC=C4C(=O)OC)C=C1C
InChI
InChI=1S/C31H38N2O3/c1-8-32(9-2)26-18-28-24(16-20(26)5)30(22-14-12-13-15-23(22)31(34)35-7)25-17-21(6)27(19-29(25)36-28)33(10-3)11-4/h12-19,28H,8-11H2,1-7H3/t28-/m0/s1
InChIKey
CILQGDJCXHLODI-NDEPHWFRSA-N
Compound name
methyl 2-[(4aS)-3,6-bis(diethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

486.28824 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.295516 229.3
[M+Na]+ 509.277458 234.1
[M-H]- 485.280964 239.9
[M+NH4]+ 504.322063 238.1
[M+K]+ 525.251398 231.9
[M+H-H2O]+ 469.285500 217.6
[M+HCOO]- 531.286441 246.7
[M+CH3COO]- 545.302091 258.7
[M+Na-2H]- 507.262906 226.9
[M]+ 486.28769142 236.7
[M]- 486.28878858 236.7
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