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]+ 995.531276 331.1
[M+Na]+ 1017.513218 321.1
[M-H]- 993.516724 331.7
[M+NH4]+ 1012.557823 326.3
[M+K]+ 1033.487158 315.3
[M+H-H2O]+ 977.521260 326.6
[M+HCOO]- 1039.522201 317.8
[M+CH3COO]- 1053.537851 321.8
[M+Na-2H]- 1015.498666 321.6
[M]+ 994.52345142 337.6
[M]- 994.52454858 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.