CID 5289026

Schembl4312239

Structural Information

Molecular Formula
C21H14O7
SMILES
CC1=C(C2=C(C(=O)C1)C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC=C4)O)O)C(=O)OC
InChI
InChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3
InChIKey
QHNJNOBWURJIEK-UHFFFAOYSA-N
Compound name
methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

378.07394 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.08122 180.9
[M+Na]+ 401.06316 191.3
[M-H]- 377.06666 185.6
[M+NH4]+ 396.10776 194.9
[M+K]+ 417.03710 187.6
[M+H-H2O]+ 361.07120 173.6
[M+HCOO]- 423.07214 194.9
[M+CH3COO]- 437.08779 221.1
[M+Na-2H]- 399.04861 182.9
[M]+ 378.07339 184.8
[M]- 378.07449 184.8
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