CID 166434

Einecs 277-633-6

Structural Information

Molecular Formula
C27H35O3P
SMILES
CC1=CC2=C(C(=C1)C3CCCCC3)OP(OC4=C(C2)C=C(C=C4C5CCCCC5)C)O
InChI
InChI=1S/C27H35O3P/c1-18-13-22-17-23-14-19(2)16-25(21-11-7-4-8-12-21)27(23)30-31(28)29-26(22)24(15-18)20-9-5-3-6-10-20/h13-16,20-21,28H,3-12,17H2,1-2H3
InChIKey
PFUFEQATNPTGNA-UHFFFAOYSA-N
Compound name
1,9-dicyclohexyl-11-hydroxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

80
Patents

438.2324 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.23968 190.8
[M+Na]+ 461.22162 193.0
[M-H]- 437.22512 194.1
[M+NH4]+ 456.26622 194.2
[M+K]+ 477.19556 192.0
[M+H-H2O]+ 421.22966 183.6
[M+HCOO]- 483.23060 195.6
[M+CH3COO]- 497.24625 192.1
[M+Na-2H]- 459.20707 185.0
[M]+ 438.23185 187.2
[M]- 438.23295 187.2
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