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
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 |