CID 5379546

Granulatin

Structural Information

Molecular Formula
C19H16O8
SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)OC)C)C=O)O
InChI
InChI=1S/C19H16O8/c1-7-5-11(21)10(6-20)17-12(7)19(24)27-16-9(3)14(22)13(18(23)25-4)8(2)15(16)26-17/h5-6,21-22H,1-4H3
InChIKey
HTAATVDZOHXHBE-UHFFFAOYSA-N
Compound name
methyl 10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

126
Patents

372.0845 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09178 178.9
[M+Na]+ 395.07372 188.8
[M-H]- 371.07722 186.2
[M+NH4]+ 390.11832 189.9
[M+K]+ 411.04766 194.2
[M+H-H2O]+ 355.08176 174.1
[M+HCOO]- 417.08270 193.9
[M+CH3COO]- 431.09835 219.7
[M+Na-2H]- 393.05917 181.2
[M]+ 372.08395 185.1
[M]- 372.08505 185.1
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