CID 155293934

2,6-dppeaq

Structural Information

Molecular Formula
C20H22O10P2
SMILES
C1=CC2=C(C=C1OCCCP(=O)(O)O)C(=O)C3=C(C2=O)C=C(C=C3)OCCCP(=O)(O)O
InChI
InChI=1S/C20H22O10P2/c21-19-16-6-4-14(30-8-2-10-32(26,27)28)12-18(16)20(22)15-5-3-13(11-17(15)19)29-7-1-9-31(23,24)25/h3-6,11-12H,1-2,7-10H2,(H2,23,24,25)(H2,26,27,28)
InChIKey
SZTRXLVGBSQAOV-UHFFFAOYSA-N
Compound name
3-[9,10-dioxo-6-(3-phosphonopropoxy)anthracen-2-yl]oxypropylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

484.06882 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.07610 207.6
[M+Na]+ 507.05804 211.6
[M-H]- 483.06154 204.7
[M+NH4]+ 502.10264 214.6
[M+K]+ 523.03198 210.4
[M+H-H2O]+ 467.06608 195.7
[M+HCOO]- 529.06702 228.7
[M+CH3COO]- 543.08267 231.1
[M+Na-2H]- 505.04349 208.9
[M]+ 484.06827 213.6
[M]- 484.06937 213.6
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