CID 5467253

Nsc649222

Structural Information

Molecular Formula
C35H40O7
SMILES
CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=C(C(=CC(=C3)OC(=O)C)OC(=O)C)CC=C(C)C)OC(=O)C)/C)C
InChI
InChI=1S/C35H40O7/c1-21(2)10-9-11-23(5)13-16-30-32(40-25(7)37)17-14-27-18-33(42-35(27)30)31-19-28(39-24(6)36)20-34(41-26(8)38)29(31)15-12-22(3)4/h10,12-14,17-20H,9,11,15-16H2,1-8H3/b23-13+
InChIKey
ZAGWRUZPCFEHLX-YDZHTSKRSA-N
Compound name
[2-[3,5-diacetyloxy-2-(3-methylbut-2-enyl)phenyl]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-benzofuran-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.2774 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.28468 244.9
[M+Na]+ 595.26662 248.9
[M-H]- 571.27012 252.5
[M+NH4]+ 590.31122 250.3
[M+K]+ 611.24056 246.1
[M+H-H2O]+ 555.27466 236.5
[M+HCOO]- 617.27560 259.3
[M+CH3COO]- 631.29125 259.9
[M+Na-2H]- 593.25207 234.1
[M]+ 572.27685 256.6
[M]- 572.27795 256.6
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.