CID 4452360

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, triester with boric acid (h3bo3)

Structural Information

Molecular Formula
C30H57BO3
SMILES
B(OC1CC(CCC1C(C)C)C)(OC2CC(CCC2C(C)C)C)OC3CC(CCC3C(C)C)C
InChI
InChI=1S/C30H57BO3/c1-19(2)25-13-10-22(7)16-28(25)32-31(33-29-17-23(8)11-14-26(29)20(3)4)34-30-18-24(9)12-15-27(30)21(5)6/h19-30H,10-18H2,1-9H3
InChIKey
APDCUDTVQNGARJ-UHFFFAOYSA-N
Compound name
tris(5-methyl-2-propan-2-ylcyclohexyl) borate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

476.44006 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.44734 224.9
[M+Na]+ 499.42928 220.4
[M-H]- 475.43278 230.2
[M+NH4]+ 494.47388 232.3
[M+K]+ 515.40322 218.4
[M+H-H2O]+ 459.43732 215.9
[M+HCOO]- 521.43826 228.2
[M+CH3COO]- 535.45391 247.8
[M+Na-2H]- 497.41473 209.4
[M]+ 476.43951 218.5
[M]- 476.44061 218.5
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

patents stripe