CID 2888748

4-{[(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]methyl}benzoic acid

Structural Information

Molecular Formula
C21H18O5
SMILES
CC1=C(C=CC2=C1OC(=O)C3=C2CCC3)OCC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C21H18O5/c1-12-18(25-11-13-5-7-14(8-6-13)20(22)23)10-9-16-15-3-2-4-17(15)21(24)26-19(12)16/h5-10H,2-4,11H2,1H3,(H,22,23)
InChIKey
ZBJPWHWAPHBXPX-UHFFFAOYSA-N
Compound name
4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.11542 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12270 179.5
[M+Na]+ 373.10464 188.4
[M-H]- 349.10814 188.1
[M+NH4]+ 368.14924 194.4
[M+K]+ 389.07858 184.9
[M+H-H2O]+ 333.11268 172.3
[M+HCOO]- 395.11362 198.0
[M+CH3COO]- 409.12927 191.0
[M+Na-2H]- 371.09009 181.9
[M]+ 350.11487 183.7
[M]- 350.11597 183.7
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

No patent data available for this compound.