CID 3458978

307554-62-7

Structural Information

Molecular Formula
C22H18O8
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2CC(C(=O)O)C(=O)O)CC(C(=O)O)C(=O)O
InChI
InChI=1S/C22H18O8/c23-19(24)17(20(25)26)9-15-11-5-1-2-6-12(11)16(10-18(21(27)28)22(29)30)14-8-4-3-7-13(14)15/h1-8,17-18H,9-10H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKey
DNUYOWCKBJFOGS-UHFFFAOYSA-N
Compound name
2-[[10-(2,2-dicarboxyethyl)anthracen-9-yl]methyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5717
Patents

410.10016 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.10744 188.9
[M+Na]+ 433.08938 192.7
[M-H]- 409.09288 188.5
[M+NH4]+ 428.13398 197.3
[M+K]+ 449.06332 190.6
[M+H-H2O]+ 393.09742 181.8
[M+HCOO]- 455.09836 199.8
[M+CH3COO]- 469.11401 219.9
[M+Na-2H]- 431.07483 187.7
[M]+ 410.09961 191.0
[M]- 410.10071 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

literature stripe

Patent stripe

patents stripe