CID 116528

64062-76-6

Structural Information

Molecular Formula
C22H45N3O8S2
SMILES
CCCCCCCCN(CCC(=O)NC(C)(C)CS(=O)(=O)O)CCC(=O)NC(C)(C)CS(=O)(=O)O
InChI
InChI=1S/C22H45N3O8S2/c1-6-7-8-9-10-11-14-25(15-12-19(26)23-21(2,3)17-34(28,29)30)16-13-20(27)24-22(4,5)18-35(31,32)33/h6-18H2,1-5H3,(H,23,26)(H,24,27)(H,28,29,30)(H,31,32,33)
InChIKey
LLGMCBVURCFGAI-UHFFFAOYSA-N
Compound name
2-methyl-2-[3-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]-octylamino]propanoylamino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

543.26483 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.27211 212.5
[M+Na]+ 566.25405 217.2
[M-H]- 542.25755 217.1
[M+NH4]+ 561.29865 218.9
[M+K]+ 582.22799 217.2
[M+H-H2O]+ 526.26209 204.5
[M+HCOO]- 588.26303 217.4
[M+CH3COO]- 602.27868 248.4
[M+Na-2H]- 564.23950 201.9
[M]+ 543.26428 214.6
[M]- 543.26538 214.6
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.