CID 382686

Nsc670334

Structural Information

Molecular Formula
C24H24O3
SMILES
COC(=O)C1=CC(=CC2=C1CCC2)CC3CC4=C(C3=O)C=C5CCCC5=C4
InChI
InChI=1S/C24H24O3/c1-27-24(26)22-10-14(8-17-6-3-7-20(17)22)9-19-12-18-11-15-4-2-5-16(15)13-21(18)23(19)25/h8,10-11,13,19H,2-7,9,12H2,1H3
InChIKey
PHOXEIVVUWMYIC-UHFFFAOYSA-N
Compound name
methyl 6-[(3-oxo-2,5,6,7-tetrahydro-1H-s-indacen-2-yl)methyl]-2,3-dihydro-1H-indene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.17255 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.17983 190.1
[M+Na]+ 383.16177 197.1
[M-H]- 359.16527 199.8
[M+NH4]+ 378.20637 211.0
[M+K]+ 399.13571 191.3
[M+H-H2O]+ 343.16981 184.9
[M+HCOO]- 405.17075 208.0
[M+CH3COO]- 419.18640 200.8
[M+Na-2H]- 381.14722 185.3
[M]+ 360.17200 191.0
[M]- 360.17310 191.0
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

No patent data available for this compound.