CID 154699488

Ns00117253

Structural Information

Molecular Formula
C22H26O5
SMILES
CC1=C(C(=O)C(=C(C1=O)[C@@H](CCCCCC(=O)O)C2=CC=CC=C2)C)CO
InChI
InChI=1S/C22H26O5/c1-14-18(13-23)21(26)15(2)20(22(14)27)17(16-9-5-3-6-10-16)11-7-4-8-12-19(24)25/h3,5-6,9-10,17,23H,4,7-8,11-13H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKey
AQWOADAKGYZHIB-KRWDZBQOSA-N
Compound name
(7S)-7-[4-(hydroxymethyl)-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-7-phenylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.178 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.185276 188.1
[M+Na]+ 393.167218 193.6
[M-H]- 369.170724 191.8
[M+NH4]+ 388.211823 199.0
[M+K]+ 409.141158 189.1
[M+H-H2O]+ 353.175260 180.3
[M+HCOO]- 415.176201 204.7
[M+CH3COO]- 429.191851 217.3
[M+Na-2H]- 391.152666 184.4
[M]+ 370.17745142 190.7
[M]- 370.17854858 190.7
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.