CID 56842065

Butanoic acid, 4-((2-((carboxymethyl)(2-((carboxymethyl)dodecylamino)ethyl)amino)ethyl)amino)-4-oxo-2-sulfo-, sodium salt (1:4)

Structural Information

Molecular Formula
C24H45N3O10S
SMILES
CCCCCCCCCCCCN(CCN(CCNC(=O)CC(C(=O)O)S(=O)(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C24H45N3O10S/c1-2-3-4-5-6-7-8-9-10-11-13-26(18-22(29)30)15-16-27(19-23(31)32)14-12-25-21(28)17-20(24(33)34)38(35,36)37/h20H,2-19H2,1H3,(H,25,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)
InChIKey
NBPDGHYFVMFSBB-UHFFFAOYSA-N
Compound name
4-[2-[carboxymethyl-[2-[carboxymethyl(dodecyl)amino]ethyl]amino]ethylamino]-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.2826 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.28988 237.7
[M+Na]+ 590.27182 249.3
[M+NH4]+ 585.31642 246.9
[M+K]+ 606.24576 244.1
[M-H]- 566.27532 244.4
[M+Na-2H]- 588.25727 245.7
[M]+ 567.28205 242.2
[M]- 567.28315 242.2
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.