CID 77078464

1421932-54-8

Structural Information

Molecular Formula
C22H35NO8
SMILES
C1CC2C(C2COC(=O)NCCOCCOCCOCCOCCC(=O)O)CCC#C1
InChI
InChI=1S/C22H35NO8/c24-21(25)7-9-27-11-13-29-15-16-30-14-12-28-10-8-23-22(26)31-17-20-18-5-3-1-2-4-6-19(18)20/h18-20H,3-17H2,(H,23,26)(H,24,25)
InChIKey
MOPSTLKSTPBGBX-UHFFFAOYSA-N
Compound name
3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

441.23627 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.24355 169.4
[M+Na]+ 464.22549 171.8
[M-H]- 440.22899 170.2
[M+NH4]+ 459.27009 171.9
[M+K]+ 480.19943 171.6
[M+H-H2O]+ 424.23353 165.4
[M+HCOO]- 486.23447 176.5
[M+CH3COO]- 500.25012 242.6
[M+Na-2H]- 462.21094 167.9
[M]+ 441.23572 173.8
[M]- 441.23682 173.8
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