CID 59318780

33h-4,23-(methano(1,3)benzenomethano)-28,32-metheno-27h-tribenzo(h,q,z)(1,4,7,10,13,16)hexaoxacycloheptacosin, 34,37-bis((3,7-dimethyloctyl)oxy)-6,7,9,10,17,18,20,21-octahydro-, stereoisomer

Structural Information

Molecular Formula
C62H82O8
SMILES
CC(C)CCCC(C)CCOC1=C2CC3=C4C(=CC=C3)CC5=C(C(=CC=C5)CC6=CC=CC(=C6OCCOCCOC7=CC=CC=C7OCCOCCO4)CC1=CC=C2)OCCC(C)CCCC(C)C
InChI
InChI=1S/C62H82O8/c1-45(2)15-9-17-47(5)29-31-67-59-49-19-11-20-50(59)42-54-24-14-26-56-44-52-22-12-21-51(60(52)68-32-30-48(6)18-10-16-46(3)4)43-55-25-13-23-53(41-49)61(55)69-39-35-63-33-37-65-57-27-7-8-28-58(57)66-38-34-64-36-40-70-62(54)56/h7-8,11-14,19-28,45-48H,9-10,15-18,29-44H2,1-6H3
InChIKey
OTNJLISBEVSKFH-UHFFFAOYSA-N
Compound name
47,48-bis(3,7-dimethyloctoxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10,12,14,23(28),24,26,30,32,34(48),37,41(47),42,44-pentadecaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

954.60095 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.60823 278.6
[M+Na]+ 977.59017 284.4
[M-H]- 953.59367 278.3
[M+NH4]+ 972.63477 280.8
[M+K]+ 993.56411 272.0
[M+H-H2O]+ 937.59821 266.4
[M+HCOO]- 999.59915 281.8
[M+CH3COO]- 1013.6148 283.8
[M+Na-2H]- 975.57562 288.7
[M]+ 954.60040 299.5
[M]- 954.60150 299.5
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

patents stripe