CID 44258671

Oxyisocyclointegrin

Structural Information

Molecular Formula
C21H20O7
SMILES
CC(C)(C1CC2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)OC)O
InChI
InChI=1S/C21H20O7/c1-21(2,25)17-9-13-19(24)18-14(23)7-11(26-3)8-16(18)28-20(13)12-5-4-10(22)6-15(12)27-17/h4-8,17,22-23,25H,9H2,1-3H3
InChIKey
CLBXZXANZHXYLN-UHFFFAOYSA-N
Compound name
3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

384.1209 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12818 186.4
[M+Na]+ 407.11012 195.1
[M-H]- 383.11362 192.8
[M+NH4]+ 402.15472 196.9
[M+K]+ 423.08406 199.0
[M+H-H2O]+ 367.11816 181.8
[M+HCOO]- 429.11910 198.0
[M+CH3COO]- 443.13475 218.1
[M+Na-2H]- 405.09557 193.1
[M]+ 384.12035 189.8
[M]- 384.12145 189.8
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

No patent data available for this compound.