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]+ 351.122696 179.5
[M+Na]+ 373.104638 188.4
[M-H]- 349.108144 188.1
[M+NH4]+ 368.149243 194.4
[M+K]+ 389.078578 184.9
[M+H-H2O]+ 333.112680 172.3
[M+HCOO]- 395.113621 198.0
[M+CH3COO]- 409.129271 191.0
[M+Na-2H]- 371.090086 181.9
[M]+ 350.11487142 183.7
[M]- 350.11596858 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.