CID 3066752

111070-41-8

Structural Information

Molecular Formula
C26H26O5
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCC(=O)O)C4=CC=CC=C4)C
InChI
InChI=1S/C26H26O5/c1-26(2)25(18-7-5-4-6-8-18)24(21-14-13-20(29-3)15-22(21)31-26)17-9-11-19(12-10-17)30-16-23(27)28/h4-15,24-25H,16H2,1-3H3,(H,27,28)/t24-,25-/m1/s1
InChIKey
FTKGSEONVGEHHO-JWQCQUIFSA-N
Compound name
2-[4-[(3S,4R)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.178 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.18528 202.8
[M+Na]+ 441.16722 209.3
[M-H]- 417.17072 212.5
[M+NH4]+ 436.21182 213.4
[M+K]+ 457.14116 206.3
[M+H-H2O]+ 401.17526 192.4
[M+HCOO]- 463.17620 218.6
[M+CH3COO]- 477.19185 226.1
[M+Na-2H]- 439.15267 204.6
[M]+ 418.17745 205.8
[M]- 418.17855 205.8
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.