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

0
Patents

422.23383 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.24111 203.1
[M+Na]+ 445.22305 203.1
[M-H]- 421.22655 198.9
[M+NH4]+ 440.26765 216.9
[M+K]+ 461.19699 200.1
[M+H-H2O]+ 405.23109 194.6
[M+HCOO]- 467.23203 228.3
[M+CH3COO]- 481.24768 222.5
[M+Na-2H]- 443.20850 199.3
[M]+ 422.23328 217.7
[M]- 422.23438 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