CID 139596968

Dtxsid901021054

Structural Information

Molecular Formula
C27H35F15O12S
SMILES
CCC(COCC(C(F)(F)F)(F)F)OC(=O)CC(C(C(=O)OC(CC)COCC(C(F)(F)F)(F)F)S(=O)(=O)O)C(=O)OC(CC)COCC(C(F)(F)F)(F)F
InChI
InChI=1S/C27H35F15O12S/c1-4-14(8-49-11-22(28,29)25(34,35)36)52-18(43)7-17(20(44)53-15(5-2)9-50-12-23(30,31)26(37,38)39)19(55(46,47)48)21(45)54-16(6-3)10-51-13-24(32,33)27(40,41)42/h14-17,19H,4-13H2,1-3H3,(H,46,47,48)
InChIKey
WWJLFXJBYQZNEB-UHFFFAOYSA-N
Compound name
1,5-dioxo-1,5-bis[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yloxy]-3-[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yloxycarbonyl]pentane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

868.16095 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.16823 160.9
[M+Na]+ 891.15017 161.2
[M+NH4]+ 886.19477 161.5
[M+K]+ 907.12411 161.6
[M-H]- 867.15367 160.9
[M+Na-2H]- 889.13562 160.4
[M]+ 868.16040 161.1
[M]- 868.16150 161.1
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