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

751
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

literature stripe

Patent stripe

patents stripe