CID 91757888

Endo-bcn-peg3-acid

Structural Information

Molecular Formula
C20H31NO7
SMILES
C1CC2C(C2COC(=O)NCCOCCOCCOCCC(=O)O)CCC#C1
InChI
InChI=1S/C20H31NO7/c22-19(23)7-9-25-11-13-27-14-12-26-10-8-21-20(24)28-15-18-16-5-3-1-2-4-6-17(16)18/h16-18H,3-15H2,(H,21,24)(H,22,23)
InChIKey
NRDCHHRLBMBFHZ-UHFFFAOYSA-N
Compound name
3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

397.21005 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.217326 164.4
[M+Na]+ 420.199268 167.2
[M-H]- 396.202774 165.4
[M+NH4]+ 415.243873 167.6
[M+K]+ 436.173208 167.0
[M+H-H2O]+ 380.207310 160.5
[M+HCOO]- 442.208251 171.8
[M+CH3COO]- 456.223901 239.3
[M+Na-2H]- 418.184716 163.3
[M]+ 397.20950142 167.9
[M]- 397.21059858 167.9
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