CID 162473

41588-58-3

Structural Information

Molecular Formula
C18H35NO7S
SMILES
CCCCCCCCCCCCOC(=O)C(CC(=O)NCCO)S(=O)(=O)O
InChI
InChI=1S/C18H35NO7S/c1-2-3-4-5-6-7-8-9-10-11-14-26-18(22)16(27(23,24)25)15-17(21)19-12-13-20/h16,20H,2-15H2,1H3,(H,19,21)(H,23,24,25)
InChIKey
FUGLIYCPOYGTFI-UHFFFAOYSA-N
Compound name
1-dodecoxy-4-(2-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

409.2134 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.22068 198.5
[M+Na]+ 432.20262 198.3
[M-H]- 408.20612 202.0
[M+NH4]+ 427.24722 207.8
[M+K]+ 448.17656 195.4
[M+H-H2O]+ 392.21066 191.1
[M+HCOO]- 454.21160 212.2
[M+CH3COO]- 468.22725 219.0
[M+Na-2H]- 430.18807 194.7
[M]+ 409.21285 205.4
[M]- 409.21395 205.4
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.