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

19
Patents

441.23627 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.243546 169.4
[M+Na]+ 464.225488 171.8
[M-H]- 440.228994 170.2
[M+NH4]+ 459.270093 171.9
[M+K]+ 480.199428 171.6
[M+H-H2O]+ 424.233530 165.4
[M+HCOO]- 486.234471 176.5
[M+CH3COO]- 500.250121 242.6
[M+Na-2H]- 462.210936 167.9
[M]+ 441.23572142 173.8
[M]- 441.23681858 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