CID 164542

1-phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,1'-(2,2-bis((((1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl)carbonyl)oxy)methyl)-1,3-propanediyl) ester

Structural Information

Molecular Formula
C85H132O8
SMILES
CC(C)C1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)OCC(COC(=O)C4(CCCC5(C4CCC6=CC(CCC65)C(C)C)C)C)(COC(=O)C7(CCCC8(C7CCC9=CC(CCC98)C(C)C)C)C)COC(=O)C1(CCCC2(C1CCC1=CC(CCC12)C(C)C)C)C)C
InChI
InChI=1S/C85H132O8/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/h45-48,53-60,65-72H,17-44,49-52H2,1-16H3
InChIKey
BCUDEFKEXDZXSG-UHFFFAOYSA-N
Compound name
[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2,2-bis[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbonyl)oxymethyl]propyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1280.9922 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1281.9995 436.6
[M+Na]+ 1303.9814 439.1
[M-H]- 1279.9849 437.4
[M+NH4]+ 1299.0260 436.7
[M+K]+ 1319.9554 419.7
[M+H-H2O]+ 1263.9895 416.6
[M+HCOO]- 1325.9904 434.6
[M+CH3COO]- 1340.0061 433.5
[M+Na-2H]- 1301.9669 449.4
[M]+ 1280.9917 455.5
[M]- 1280.9927 455.5
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.