CID 53780300

Pentaerythrityl rosinate

Structural Information

Molecular Formula
C25H40O5
SMILES
CC(C)C1=CC2=CCC3[C@@]([C@@H]2CC1)(CCC[C@]3(C)C(=O)OCC(CO)(CO)CO)C
InChI
InChI=1S/C25H40O5/c1-17(2)18-6-8-20-19(12-18)7-9-21-23(20,3)10-5-11-24(21,4)22(29)30-16-25(13-26,14-27)15-28/h7,12,17,20-21,26-28H,5-6,8-11,13-16H2,1-4H3/t20-,21?,23-,24+/m1/s1
InChIKey
DUTZBUOZKIIFTG-FXXYKOEOSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

103
Patents

420.28757 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.29485 206.3
[M+Na]+ 443.27679 207.5
[M-H]- 419.28029 204.7
[M+NH4]+ 438.32139 220.1
[M+K]+ 459.25073 204.0
[M+H-H2O]+ 403.28483 200.9
[M+HCOO]- 465.28577 210.2
[M+CH3COO]- 479.30142 223.0
[M+Na-2H]- 441.26224 206.0
[M]+ 420.28702 203.4
[M]- 420.28812 203.4
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.