CID 90476921

Gvjojpkgbljyrb-uhfffaoysa-n

Structural Information

Molecular Formula
C42H36Cl2F34N2O14S2
SMILES
CCCN(CCOC(=O)C1=CC(=C(C=C1C(=O)OCC(CCl)O)C(=O)OCCN(CCC)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)C(=O)OCC(CCl)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
InChI
InChI=1S/C42H36Cl2F34N2O14S2/c1-3-5-79(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)7-9-91-23(83)19-11-22(26(86)94-16-18(82)14-44)20(12-21(19)25(85)93-15-17(81)13-43)24(84)92-10-8-80(6-4-2)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/h11-12,17-18,81-82H,3-10,13-16H2,1-2H3
InChIKey
GVJOJPKGBLJYRB-UHFFFAOYSA-N
Compound name
1-O,4-O-bis(3-chloro-2-hydroxypropyl) 2-O,5-O-bis[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]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

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1573.0515 341.7
[M+Na]+ 1595.0334 341.6
[M-H]- 1571.0369 361.3
[M+NH4]+ 1590.0780 360.5
[M+K]+ 1611.0074 358.7
[M+H-H2O]+ 1555.0415 330.0
[M+HCOO]- 1617.0424 340.9
[M+CH3COO]- 1631.0581 305.0
[M+Na-2H]- 1593.0189 292.6
[M]+ 1572.0437 349.5
[M]- 1572.0447 349.5
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.