CID 176183135

Schembl31338732

Structural Information

Molecular Formula
C28H32N2O8
SMILES
C1=CC(=CC=C1N=C=O)OCCCCCC(=O)OCCOC(=O)CCCCCOC2=CC=C(C=C2)N=C=O
InChI
InChI=1S/C28H32N2O8/c31-21-29-23-9-13-25(14-10-23)35-17-5-1-3-7-27(33)37-19-20-38-28(34)8-4-2-6-18-36-26-15-11-24(12-16-26)30-22-32/h9-16H,1-8,17-20H2
InChIKey
NSHODRWCJJFXRE-UHFFFAOYSA-N
Compound name
2-[6-(4-isocyanatophenoxy)hexanoyloxy]ethyl 6-(4-isocyanatophenoxy)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

524.2159 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.22318 225.3
[M+Na]+ 547.20512 226.4
[M-H]- 523.20862 232.2
[M+NH4]+ 542.24972 230.5
[M+K]+ 563.17906 224.2
[M+H-H2O]+ 507.21316 212.8
[M+HCOO]- 569.21410 250.3
[M+CH3COO]- 583.22975 251.7
[M+Na-2H]- 545.19057 224.9
[M]+ 524.21535 237.4
[M]- 524.21645 237.4
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.