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]+ 1573.051476 341.7
[M+Na]+ 1595.033418 341.6
[M-H]- 1571.036924 361.3
[M+NH4]+ 1590.078023 360.5
[M+K]+ 1611.007358 358.7
[M+H-H2O]+ 1555.041460 330.0
[M+HCOO]- 1617.042401 340.9
[M+CH3COO]- 1631.058051 305.0
[M+Na-2H]- 1593.018866 292.6
[M]+ 1572.04365142 349.5
[M]- 1572.04474858 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.