CID 117834

Disodium 4-[2-[(1-oxoundec-10-enyl)amino]ethyl] 2-sulphonatosuccinate

Structural Information

Molecular Formula
C17H29NO8S
SMILES
C=CCCCCCCCCC(=O)NCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H29NO8S/c1-2-3-4-5-6-7-8-9-10-15(19)18-11-12-26-16(20)13-14(17(21)22)27(23,24)25/h2,14H,1,3-13H2,(H,18,19)(H,21,22)(H,23,24,25)
InChIKey
LQBCFBVZKXBOIE-UHFFFAOYSA-N
Compound name
4-oxo-2-sulfo-4-[2-(undec-10-enoylamino)ethoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

22
Patents

407.16138 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.16866 193.9
[M+Na]+ 430.15060 206.6
[M-H]- 406.15410 199.9
[M+NH4]+ 425.19520 204.9
[M+K]+ 446.12454 191.4
[M+H-H2O]+ 390.15864 186.8
[M+HCOO]- 452.15958 205.8
[M+CH3COO]- 466.17523 217.6
[M+Na-2H]- 428.13605 189.9
[M]+ 407.16083 199.6
[M]- 407.16193 199.6
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.