CID 177844262

Dtxsid401377478

Structural Information

Molecular Formula
C104H122O16
SMILES
CCCCCC1CCC(CC1)C2CCC(CC2)(C#CC3=CC=C(C=C3)C#CC4=CC=C(C=C4)C#CC5=CC=C(C=C5)C#CC6(CCC(CC6)C7CCC(CC7)CCCCC)OC(=O)C8=CC=C(C=C8)OC(=O)C9CCC(CC9)C(=O)OCCCCOC(=O)C=C)OC(=O)C1=CC=C(C=C1)OC(=O)C1CCC(CC1)C(=O)OCCCCOC(=O)C=C
InChI
InChI=1S/C104H122O16/c1-5-9-11-17-75-35-39-83(40-36-75)85-61-67-103(68-62-85,119-101(111)91-51-55-93(56-52-91)117-99(109)89-47-43-87(44-48-89)97(107)115-73-15-13-71-113-95(105)7-3)65-59-81-31-27-79(28-32-81)25-23-77-19-21-78(22-20-77)24-26-80-29-33-82(34-30-80)60-66-104(69-63-86(64-70-104)84-41-37-76(38-42-84)18-12-10-6-2)120-102(112)92-53-57-94(58-54-92)118-100(110)90-49-45-88(46-50-90)98(108)116-74-16-14-72-114-96(106)8-4/h7-8,19-22,27-34,51-58,75-76,83-90H,3-6,9-18,35-50,61-64,67-74H2,1-2H3
InChIKey
SNFHRCHGNOBTBQ-UHFFFAOYSA-N
Compound name
4-O-[4-[4-(4-pentylcyclohexyl)-1-[2-[4-[2-[4-[2-[4-[2-[4-(4-pentylcyclohexyl)-1-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1626.8733 Da
Monoisotopic Mass

26.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1627.8806 331.7
[M+Na]+ 1649.8625 331.7
[M-H]- 1625.8660 327.8
[M+NH4]+ 1644.9071 330.5
[M+K]+ 1665.8365 327.7
[M+H-H2O]+ 1609.8706 325.5
[M+HCOO]- 1671.8715 330.1
[M+CH3COO]- 1685.8872 330.0
[M+Na-2H]- 1647.8480 333.7
[M]+ 1626.8728 334.7
[M]- 1626.8738 334.7
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.