CID 139597864

2-hydroxy-n-(3-{(2-hydroxy-3-sulfopropyl)[(perfluorobutyl)sulfonyl]amino}propyl)-n,n-dimethyl-3-sulfo-1-propanaminium

Structural Information

Molecular Formula
C15H26F9N2O10S3
SMILES
C[N+](C)(CCCN(CC(CS(=O)(=O)O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C15H25F9N2O10S3/c1-26(2,7-11(28)9-38(32,33)34)5-3-4-25(6-10(27)8-37(29,30)31)39(35,36)15(23,24)13(18,19)12(16,17)14(20,21)22/h10-11,27-28H,3-9H2,1-2H3,(H-,29,30,31,32,33,34)/p+1
InChIKey
XOMGGYGQOOROBR-UHFFFAOYSA-O
Compound name
(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

661.0606 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.06788 205.2
[M+Na]+ 684.04982 203.3
[M-H]- 660.05332 215.4
[M+NH4]+ 679.09442 215.1
[M+K]+ 700.02376 210.0
[M+H-H2O]+ 644.05786 188.4
[M+HCOO]- 706.05880 214.5
[M+CH3COO]- 720.07445 244.5
[M+Na-2H]- 682.03527 197.0
[M]+ 661.06005 208.2
[M]- 661.06115 208.2
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.