CID 154699922

Ns00117644

Structural Information

Molecular Formula
C22H26O5
SMILES
CC1=C(C(=O)C(=C(C1=O)C)[C@@H](CCCCCC(=O)O)C2=CC=C(C=C2)O)C
InChI
InChI=1S/C22H26O5/c1-13-14(2)22(27)20(15(3)21(13)26)18(7-5-4-6-8-19(24)25)16-9-11-17(23)12-10-16/h9-12,18,23H,4-8H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKey
RCTPAQGTCLHAJU-SFHVURJKSA-N
Compound name
(7S)-7-(4-hydroxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

370.178 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18528 187.2
[M+Na]+ 393.16722 193.6
[M-H]- 369.17072 191.3
[M+NH4]+ 388.21182 198.5
[M+K]+ 409.14116 189.3
[M+H-H2O]+ 353.17526 179.7
[M+HCOO]- 415.17620 203.8
[M+CH3COO]- 429.19185 218.7
[M+Na-2H]- 391.15267 182.9
[M]+ 370.17745 190.2
[M]- 370.17855 190.2
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.