CID 57495028

Schembl603636

Structural Information

Molecular Formula
C32H51O4P
SMILES
CC1=CC(=CC(=C1C(COP(=O)(O)O)C2=C(C=C(C=C2C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C32H51O4P/c1-20-15-22(29(3,4)5)17-25(31(9,10)11)27(20)24(19-36-37(33,34)35)28-21(2)16-23(30(6,7)8)18-26(28)32(12,13)14/h15-18,24H,19H2,1-14H3,(H2,33,34,35)
InChIKey
QUMSHOSCQHPDDT-UHFFFAOYSA-N
Compound name
2,2-bis(2,4-ditert-butyl-6-methylphenyl)ethyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

530.3525 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.359776 233.1
[M+Na]+ 553.341718 236.9
[M-H]- 529.345224 236.0
[M+NH4]+ 548.386323 239.6
[M+K]+ 569.315658 235.0
[M+H-H2O]+ 513.349760 224.7
[M+HCOO]- 575.350701 245.2
[M+CH3COO]- 589.366351 252.6
[M+Na-2H]- 551.327166 230.8
[M]+ 530.35195142 239.6
[M]- 530.35304858 239.6
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