CID 92017821

Dtxsid60882783

Structural Information

Molecular Formula
C42H36Cl2F34N2O14S2
SMILES
C1=C(C(=CC(=C1C(=O)OCC(CCl)O)C(=O)OCCNCCCS(=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)C(=O)OCC(CCl)O)C(=O)OCCNCCCS(=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
InChI
InChI=1S/C42H36Cl2F34N2O14S2/c43-13-17(81)15-93-25(85)21-12-20(24(84)92-8-6-80-4-2-10-96(89,90)42(77,78)38(67,68)34(59,60)30(51,52)28(47,48)32(55,56)36(63,64)40(72,73)74)22(26(86)94-16-18(82)14-44)11-19(21)23(83)91-7-5-79-3-1-9-95(87,88)41(75,76)37(65,66)33(57,58)29(49,50)27(45,46)31(53,54)35(61,62)39(69,70)71/h11-12,17-18,79-82H,1-10,13-16H2
InChIKey
UUYFIWLNKVAEDD-UHFFFAOYSA-N
Compound name
1-O,4-O-bis(3-chloro-2-hydroxypropyl) 2-O,5-O-bis[2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propylamino]ethyl] benzene-1,2,4,5-tetracarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1572.0442 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1573.051476 279.6
[M+Na]+ 1595.033418 287.1
[M-H]- 1571.036924 285.0
[M+NH4]+ 1590.078023 344.3
[M+K]+ 1611.007358 273.2
[M+H-H2O]+ 1555.041460 272.0
[M+HCOO]- 1617.042401 328.5
[M+CH3COO]- 1631.058051 304.5
[M+Na-2H]- 1593.018866 298.8
[M]+ 1572.04365142 290.8
[M]- 1572.04474858 290.8
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.