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

18
Patents

486.28824 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.29552 229.3
[M+Na]+ 509.27746 234.1
[M-H]- 485.28096 239.9
[M+NH4]+ 504.32206 238.1
[M+K]+ 525.25140 231.9
[M+H-H2O]+ 469.28550 217.6
[M+HCOO]- 531.28644 246.7
[M+CH3COO]- 545.30209 258.7
[M+Na-2H]- 507.26291 226.9
[M]+ 486.28769 236.7
[M]- 486.28879 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