CID 138396503

Dtxsid10896754

Structural Information

Molecular Formula
C26H32F17N5O12S
SMILES
C(CN(CCN(CCN(CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O)CC(=O)O)CC(=O)O)NCC(=O)O
InChI
InChI=1S/C26H32F17N5O12S/c27-19(28,21(31,32)23(35,36)25(39,40)41)20(29,30)22(33,34)24(37,38)26(42,43)61(59,60)48(13-18(57)58)8-7-47(12-17(55)56)6-5-46(11-16(53)54)4-3-45(10-15(51)52)2-1-44-9-14(49)50/h44H,1-13H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)
InChIKey
PZXUKOGPDQNUJP-UHFFFAOYSA-N
Compound name
2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

961.14966 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.15694 240.7
[M+Na]+ 984.13888 246.2
[M-H]- 960.14238 267.1
[M+NH4]+ 979.18348 261.6
[M+K]+ 1000.1128 258.8
[M+H-H2O]+ 944.14692 228.3
[M+HCOO]- 1006.1479 230.7
[M+CH3COO]- 1020.1635 305.7
[M+Na-2H]- 982.12433 288.1
[M]+ 961.14911 239.5
[M]- 961.15021 239.5
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.