CID 129904593

[pentamethoxy(dimethyl)[?]yl] (z)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C28H36O7
SMILES
C/C=C(/C)\C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@H]([C@H](CC3=CC(=C(C(=C32)OC)OC)OC)C)C
InChI
InChI=1S/C28H36O7/c1-10-15(2)28(29)35-27-23-19(14-21(31-6)25(27)33-8)12-17(4)16(3)11-18-13-20(30-5)24(32-7)26(34-9)22(18)23/h10,13-14,16-17H,11-12H2,1-9H3/b15-10-/t16-,17+/m0/s1
InChIKey
DSAHZJYWMDAZSA-IYLRHEGRSA-N
Compound name
[(9R,10S)-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.2461 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.25338 202.1
[M+Na]+ 507.23532 206.8
[M-H]- 483.23882 204.5
[M+NH4]+ 502.27992 206.7
[M+K]+ 523.20926 206.6
[M+H-H2O]+ 467.24336 196.8
[M+HCOO]- 529.24430 208.0
[M+CH3COO]- 543.25995 250.0
[M+Na-2H]- 505.22077 196.2
[M]+ 484.24555 206.5
[M]- 484.24665 206.5
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.