CID 6850837

Di-p-methylbenzylidenesorbitol

Structural Information

Molecular Formula
C22H26O6
SMILES
CC1=CC=C(C=C1)C2OC[C@H]3[C@@H](O2)[C@H](OC(O3)C4=CC=C(C=C4)C)[C@@H](CO)O
InChI
InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)21-25-12-18-20(28-21)19(17(24)11-23)27-22(26-18)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3/t17-,18+,19-,20-,21?,22?/m1/s1
InChIKey
LQAFKEDMOAMGAK-RLCYQCIGSA-N
Compound name
(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-methylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

742
Patents

386.17294 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18022 196.3
[M+Na]+ 409.16216 200.5
[M-H]- 385.16566 206.0
[M+NH4]+ 404.20676 201.6
[M+K]+ 425.13610 201.4
[M+H-H2O]+ 369.17020 187.1
[M+HCOO]- 431.17114 204.9
[M+CH3COO]- 445.18679 204.3
[M+Na-2H]- 407.14761 197.4
[M]+ 386.17239 196.0
[M]- 386.17349 196.0
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.