CID 215567

Sv 1147

Structural Information

Molecular Formula
C25H45NO11S
SMILES
CCCCCCCCCCOCCCN([C@@H](CC(=O)OCC)C(=O)OCC)C(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H45NO11S/c1-4-7-8-9-10-11-12-13-16-35-17-14-15-26(22(27)19-21(24(29)30)38(32,33)34)20(25(31)37-6-3)18-23(28)36-5-2/h20-21H,4-19H2,1-3H3,(H,29,30)(H,32,33,34)/t20-,21?/m0/s1
InChIKey
OZWFLAVAAIGNFK-BGERDNNASA-N
Compound name
4-[3-decoxypropyl-[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.27136 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.27864 239.7
[M+Na]+ 590.26058 245.7
[M+NH4]+ 585.30518 248.8
[M+K]+ 606.23452 242.4
[M-H]- 566.26408 241.5
[M+Na-2H]- 588.24603 245.7
[M]+ 567.27081 242.2
[M]- 567.27191 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.