CID 168010183

85186-71-6

Structural Information

Molecular Formula
C63H78O6S2
SMILES
CC(=CCCC(=CCCC(=CCC(C(=CCCC(=CCCC(=CCC(C(=CCC12C3CC(C1(C(=O)C4=CC=CC=C4C2=O)C)C=C3)C)S(=O)(=O)C5=CC=CC=C5)C)C)C)S(=O)(=O)C6=CC=CC=C6)C)C)C
InChI
InChI=1S/C63H78O6S2/c1-45(2)22-18-23-46(3)24-19-26-48(5)36-40-58(70(66,67)54-30-12-10-13-31-54)50(7)29-21-28-47(4)25-20-27-49(6)37-41-59(71(68,69)55-32-14-11-15-33-55)51(8)42-43-63-53-39-38-52(44-53)62(63,9)60(64)56-34-16-17-35-57(56)61(63)65/h10-17,22,24-25,29-39,42,52-53,58-59H,18-21,23,26-28,40-41,43-44H2,1-9H3
InChIKey
DCOQAGJHKBSTAY-UHFFFAOYSA-N
Compound name
2-[4,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

0
Patents

994.524 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.53128 331.1
[M+Na]+ 1017.5132 321.1
[M-H]- 993.51672 331.7
[M+NH4]+ 1012.5578 326.3
[M+K]+ 1033.4872 315.3
[M+H-H2O]+ 977.52126 326.6
[M+HCOO]- 1039.5222 317.8
[M+CH3COO]- 1053.5379 321.8
[M+Na-2H]- 1015.4987 321.6
[M]+ 994.52345 337.6
[M]- 994.52455 337.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.