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

0
Patents

397.21005 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.21733 164.4
[M+Na]+ 420.19927 167.2
[M-H]- 396.20277 165.4
[M+NH4]+ 415.24387 167.6
[M+K]+ 436.17321 167.0
[M+H-H2O]+ 380.20731 160.5
[M+HCOO]- 442.20825 171.8
[M+CH3COO]- 456.22390 239.3
[M+Na-2H]- 418.18472 163.3
[M]+ 397.20950 167.9
[M]- 397.21060 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

No patent data available for this compound.