CID 176405

Apomine

Structural Information

Molecular Formula
C28H52O7P2
SMILES
CC(C)OP(=O)(C(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OC(C)C)OC(C)C)OC(C)C
InChI
InChI=1S/C28H52O7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)17-22-15-23(27(9,10)11)26(29)24(16-22)28(12,13)14/h15-16,18-21,25,29H,17H2,1-14H3
InChIKey
YLJOVCWVJCDPLN-UHFFFAOYSA-N
Compound name
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

72
Patents

562.31885 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.32613 217.5
[M+Na]+ 585.30807 222.8
[M-H]- 561.31157 221.9
[M+NH4]+ 580.35267 231.8
[M+K]+ 601.28201 223.4
[M+H-H2O]+ 545.31611 201.2
[M+HCOO]- 607.31705 228.0
[M+CH3COO]- 621.33270 258.9
[M+Na-2H]- 583.29352 204.5
[M]+ 562.31830 221.5
[M]- 562.31940 221.5
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