CID 86291484

Dtxsid201043837

Structural Information

Molecular Formula
C27H29F21O12S
SMILES
CC(COCC(C(C(F)(F)F)(F)F)(F)F)OC(=O)CC(C(C(=O)OC(C)COCC(C(C(F)(F)F)(F)F)(F)F)S(=O)(=O)O)C(=O)OC(C)COCC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C27H29F21O12S/c1-11(5-55-8-19(28,29)22(34,35)25(40,41)42)58-15(49)4-14(17(50)59-12(2)6-56-9-20(30,31)23(36,37)26(43,44)45)16(61(52,53)54)18(51)60-13(3)7-57-10-21(32,33)24(38,39)27(46,47)48/h11-14,16H,4-10H2,1-3H3,(H,52,53,54)
InChIKey
WOJYQKTXYYGHKE-UHFFFAOYSA-N
Compound name
1,5-bis[1-(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-yloxy]-3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-yloxycarbonyl]-1,5-dioxopentane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

976.10443 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.11171 153.2
[M+Na]+ 999.09365 153.2
[M+NH4]+ 994.13825 153.2
[M+K]+ 1015.0676 153.2
[M-H]- 975.09715 153.2
[M+Na-2H]- 997.07910 153.2
[M]+ 976.10388 153.2
[M]- 976.10498 153.2
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

patents stripe