CID 470803

2-methyl-2-[[4,5,5,5-tetrafluoro-4-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]ethyl]pentanoyl]amino]propane-1-sulfonic acid

Structural Information

Molecular Formula
C29H13F46NO10S
SMILES
CC(C)(CS(=O)(=O)O)NC(=O)C(CC(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F
InChI
InChI=1S/C29H13F46NO10S/c1-7(2,4-87(78,79)80)76-6(77)5(9(31,17(43,44)45)82-27(70,71)13(37,21(55,56)57)86-29(74,75)15(39,23(61,62)63)84-25(66,67)11(34,35)19(49,50)51)3-8(30,16(40,41)42)81-26(68,69)12(36,20(52,53)54)85-28(72,73)14(38,22(58,59)60)83-24(64,65)10(32,33)18(46,47)48/h5H,3-4H2,1-2H3,(H,76,77)(H,78,79,80)
InChIKey
MRDHAJYPILGRCO-UHFFFAOYSA-N
Compound name
2-methyl-2-[[4,5,5,5-tetrafluoro-4-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]ethyl]pentanoyl]amino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1440.9525 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1441.9598 316.6
[M+Na]+ 1463.9417 315.9
[M-H]- 1439.9452 330.7
[M+NH4]+ 1458.9863 326.4
[M+K]+ 1479.9157 328.0
[M+H-H2O]+ 1423.9498 306.9
[M+HCOO]- 1485.9507 321.6
[M+CH3COO]- 1499.9664 277.2
[M+Na-2H]- 1461.9272 316.7
[M]+ 1440.9520 309.5
[M]- 1440.9530 309.5
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.