CID 11340426

Schembl3860701

Structural Information

Molecular Formula
C27H36O7
SMILES
CCCCCCCCCCCC(=O)O[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C27H36O7/c1-2-3-4-5-6-7-8-9-10-11-26(32)33-25-17-20-22(30)15-19(28)16-24(20)34-27(25)18-12-13-21(29)23(31)14-18/h12-16,25,27-31H,2-11,17H2,1H3/t25-,27+/m0/s1
InChIKey
KOSUCDKDCCNEII-AHKZPQOWSA-N
Compound name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

472.2461 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.25338 217.6
[M+Na]+ 495.23532 220.2
[M-H]- 471.23882 219.1
[M+NH4]+ 490.27992 222.5
[M+K]+ 511.20926 216.4
[M+H-H2O]+ 455.24336 208.3
[M+HCOO]- 517.24430 227.4
[M+CH3COO]- 531.25995 232.1
[M+Na-2H]- 493.22077 214.1
[M]+ 472.24555 221.3
[M]- 472.24665 221.3
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

patents stripe