CID 71310954

1262769-96-9

Structural Information

Molecular Formula
C20H38O7S
SMILES
C(CCCCCOCCOCCOCCOCC(=O)O)CCCCCSC=O
InChI
InChI=1S/C20H38O7S/c21-19-28-17-9-7-5-3-1-2-4-6-8-10-24-11-12-25-13-14-26-15-16-27-18-20(22)23/h19H,1-18H2,(H,22,23)
InChIKey
HQIKYCFDGNDPNW-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-(11-formylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

422.23383 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.241106 203.1
[M+Na]+ 445.223048 203.1
[M-H]- 421.226554 198.9
[M+NH4]+ 440.267653 216.9
[M+K]+ 461.196988 200.1
[M+H-H2O]+ 405.231090 194.6
[M+HCOO]- 467.232031 228.3
[M+CH3COO]- 481.247681 222.5
[M+Na-2H]- 443.208496 199.3
[M]+ 422.23328142 217.7
[M]- 422.23437858 217.7
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