CID 139392355

2,6-dbeaq

Structural Information

Molecular Formula
C22H20O8
SMILES
C1=CC2=C(C=C1OCCCC(=O)O)C(=O)C3=C(C2=O)C=C(C=C3)OCCCC(=O)O
InChI
InChI=1S/C22H20O8/c23-19(24)3-1-9-29-13-5-7-15-17(11-13)21(27)16-8-6-14(12-18(16)22(15)28)30-10-2-4-20(25)26/h5-8,11-12H,1-4,9-10H2,(H,23,24)(H,25,26)
InChIKey
QVZZWCUGOLVNSJ-UHFFFAOYSA-N
Compound name
4-[6-(3-carboxypropoxy)-9,10-dioxoanthracen-2-yl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

412.1158 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.12308 190.8
[M+Na]+ 435.10502 196.7
[M-H]- 411.10852 192.9
[M+NH4]+ 430.14962 201.4
[M+K]+ 451.07896 193.7
[M+H-H2O]+ 395.11306 182.8
[M+HCOO]- 457.11400 205.8
[M+CH3COO]- 471.12965 223.3
[M+Na-2H]- 433.09047 191.9
[M]+ 412.11525 197.0
[M]- 412.11635 197.0
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

patents stripe