CID 90684455

65870-97-5

Structural Information

Molecular Formula
C64H118O13
SMILES
CC(CC(=O)OCC(COCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C64H118O13/c1-45(31-57(7,8)9)25-51(65)72-39-63(40-73-52(66)26-46(2)32-58(10,11)12,41-74-53(67)27-47(3)33-59(13,14)15)37-71-38-64(42-75-54(68)28-48(4)34-60(16,17)18,43-76-55(69)29-49(5)35-61(19,20)21)44-77-56(70)30-50(6)36-62(22,23)24/h45-50H,25-44H2,1-24H3
InChIKey
GJIDQGCYINNRBJ-UHFFFAOYSA-N
Compound name
[3-(3,5,5-trimethylhexanoyloxy)-2-[[3-(3,5,5-trimethylhexanoyloxy)-2,2-bis(3,5,5-trimethylhexanoyloxymethyl)propoxy]methyl]-2-(3,5,5-trimethylhexanoyloxymethyl)propyl] 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1094.8573 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.8646 328.9
[M+Na]+ 1117.8465 330.4
[M-H]- 1093.8500 345.6
[M+NH4]+ 1112.8911 362.9
[M+K]+ 1133.8205 354.6
[M+H-H2O]+ 1077.8546 321.2
[M+HCOO]- 1139.8555 310.3
[M+CH3COO]- 1153.8712 334.9
[M+Na-2H]- 1115.8320 314.0
[M]+ 1094.8568 357.7
[M]- 1094.8578 357.7
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.