CID 164541

Pentaerythritol tetraabietate

Structural Information

Molecular Formula
C85H124O8
SMILES
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)OCC(COC(=O)[C@@]4(CCC[C@]5([C@H]4CC=C6[C@@H]5CCC(=C6)C(C)C)C)C)(COC(=O)[C@@]7(CCC[C@]8([C@H]7CC=C9[C@@H]8CCC(=C9)C(C)C)C)C)COC(=O)[C@@]1(CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C)C)C
InChI
InChI=1S/C85H124O8/c1-53(2)57-21-29-65-61(45-57)25-33-69-77(65,9)37-17-41-81(69,13)73(86)90-49-85(50-91-74(87)82(14)42-18-38-78(10)66-30-22-58(54(3)4)46-62(66)26-34-70(78)82,51-92-75(88)83(15)43-19-39-79(11)67-31-23-59(55(5)6)47-63(67)27-35-71(79)83)52-93-76(89)84(16)44-20-40-80(12)68-32-24-60(56(7)8)48-64(68)28-36-72(80)84/h25-28,45-48,53-56,65-72H,17-24,29-44,49-52H2,1-16H3/t65-,66-,67-,68-,69+,70+,71+,72+,77+,78+,79+,80+,81+,82+,83+,84+/m0/s1
InChIKey
BQSWWPVLPPRSPJ-FIKIKMCASA-N
Compound name
[3-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy-2,2-bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxymethyl]propyl] (1R,4aR,4bR,10aR)-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

0
References

192
Patents

1272.9296 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1273.9369 356.4
[M+Na]+ 1295.9188 354.2
[M+NH4]+ 1290.9634 356.2
[M+K]+ 1311.8928 358.4
[M-H]- 1271.9223 353.2
[M+Na-2H]- 1293.9043 369.6
[M]+ 1272.9291 355.9
[M]- 1272.9301 355.9
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