CID 162396530

Dtxsid301032479

Structural Information

Molecular Formula
C36H19F58N2O8PS2
SMILES
CCN(CCOP(=O)(O)OCCN(CC)S(=O)(=O)C(C(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)C(C(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C36H19F58N2O8PS2/c1-3-95(106(99,100)35(91,92)31(81,82)27(73,74)23(65,66)19(57,58)15(49,50)11(41,42)9(37,38)13(45,46)17(53,54)21(61,62)25(69,70)29(77,78)33(85,86)87)5-7-103-105(97,98)104-8-6-96(4-2)107(101,102)36(93,94)32(83,84)28(75,76)24(67,68)20(59,60)16(51,52)12(43,44)10(39,40)14(47,48)18(55,56)22(63,64)26(71,72)30(79,80)34(88,89)90/h3-8H2,1-2H3,(H,97,98)
InChIKey
XARGMOXYWQWBQM-UHFFFAOYSA-N
Compound name
bis[2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecylsulfonyl)amino]ethyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1803.9395 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1804.9468 375.0
[M+Na]+ 1826.9287 374.7
[M-H]- 1802.9322 384.9
[M+NH4]+ 1821.9733 379.7
[M+K]+ 1842.9027 380.4
[M+H-H2O]+ 1786.9368 369.0
[M+HCOO]- 1848.9377 376.7
[M+CH3COO]- 1862.9534 266.6
[M+Na-2H]- 1824.9142 372.4
[M]+ 1803.9390 361.8
[M]- 1803.9400 361.8
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.