CID 101734305

572913-59-8

Structural Information

Molecular Formula
C29H38NO6P
SMILES
CCOC(=O)CCCCCOP(=O)(OCCC#N)OC1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C29H38NO6P/c1-2-33-28(31)17-10-5-11-23-34-37(32,35-24-12-22-30)36-27-18-20-29(21-19-27,25-13-6-3-7-14-25)26-15-8-4-9-16-26/h3-4,6-9,13-16,27H,2,5,10-12,17-21,23-24H2,1H3
InChIKey
GVQOELYSOIYIGR-UHFFFAOYSA-N
Compound name
ethyl 6-[2-cyanoethoxy-(4,4-diphenylcyclohexyl)oxyphosphoryl]oxyhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.24365 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.25093 224.9
[M+Na]+ 550.23287 227.8
[M-H]- 526.23637 228.8
[M+NH4]+ 545.27747 230.6
[M+K]+ 566.20681 221.5
[M+H-H2O]+ 510.24091 206.1
[M+HCOO]- 572.24185 241.5
[M+CH3COO]- 586.25750 248.9
[M+Na-2H]- 548.21832 222.1
[M]+ 527.24310 223.5
[M]- 527.24420 223.5
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.