CID 5459254

Nsc661430

Structural Information

Molecular Formula
C23H20O8
SMILES
CC(=C)C1CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4O)OC)OC)O
InChI
InChI=1S/C23H20O8/c1-9(2)13-6-11-14(29-13)7-12(24)19-20(25)18-10-5-16(27-3)17(28-4)8-15(10)30-23(26)22(18)31-21(11)19/h5,7-8,13,23-24,26H,1,6H2,2-4H3
InChIKey
LMMACNCQNDTCON-UHFFFAOYSA-N
Compound name
10,21-dihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1158 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.12308 197.1
[M+Na]+ 447.10502 207.4
[M-H]- 423.10852 204.9
[M+NH4]+ 442.14962 208.1
[M+K]+ 463.07896 207.1
[M+H-H2O]+ 407.11306 190.6
[M+HCOO]- 469.11400 207.7
[M+CH3COO]- 483.12965 207.2
[M+Na-2H]- 445.09047 199.3
[M]+ 424.11525 205.9
[M]- 424.11635 205.9
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.