CID 16212755

1,3-bis[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobutenediylium dihydroxide, bis(inner salt)

Structural Information

Molecular Formula
C20H20N2O4
SMILES
CN(C)C1=CC(=C(C=C1)C2=C(/C(=C\3/C=CC(=CC3=O)N(C)C)/C2=O)O)O
InChI
InChI=1S/C20H20N2O4/c1-21(2)11-5-7-13(15(23)9-11)17-19(25)18(20(17)26)14-8-6-12(22(3)4)10-16(14)24/h5-10,23,25H,1-4H3/b18-14+
InChIKey
ACWBDWDKNUIMJA-NBVRZTHBSA-N
Compound name
(6E)-3-(dimethylamino)-6-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

352.1423 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.149576 185.6
[M+Na]+ 375.131518 191.3
[M-H]- 351.135024 195.7
[M+NH4]+ 370.176123 191.6
[M+K]+ 391.105458 192.2
[M+H-H2O]+ 335.139560 170.7
[M+HCOO]- 397.140501 206.6
[M+CH3COO]- 411.156151 226.4
[M+Na-2H]- 373.116966 182.9
[M]+ 352.14175142 195.6
[M]- 352.14284858 195.6
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.