CID 21114845

Ns00043230

Structural Information

Molecular Formula
C26H38O4
SMILES
CC(C)CC(=O)C1=C(C(C(=O)C(=C1O)C(=C)C(C)C)(C(=C)C(C)C)C(=C)C(C)C)O
InChI
InChI=1S/C26H38O4/c1-13(2)12-20(27)22-23(28)21(17(9)14(3)4)24(29)26(25(22)30,18(10)15(5)6)19(11)16(7)8/h13-16,28,30H,9-12H2,1-8H3
InChIKey
UTPGDGHQHCSOFW-UHFFFAOYSA-N
Compound name
3,5-dihydroxy-4-(3-methylbutanoyl)-2,6,6-tris(3-methylbut-1-en-2-yl)cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.277 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.284276 192.8
[M+Na]+ 437.266218 196.2
[M-H]- 413.269724 192.9
[M+NH4]+ 432.310823 204.4
[M+K]+ 453.240158 193.6
[M+H-H2O]+ 397.274260 189.5
[M+HCOO]- 459.275201 201.5
[M+CH3COO]- 473.290851 234.7
[M+Na-2H]- 435.251666 180.6
[M]+ 414.27645142 193.8
[M]- 414.27754858 193.8
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.