CID 139596348

Ns00009183

Structural Information

Molecular Formula
C31H30F18N4O8S2
SMILES
CCN(CCOC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)OCCN(CC)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C31H30F18N4O8S2/c1-3-52(62(56,57)30(46,47)26(36,37)24(32,33)28(40,41)42)13-15-60-22(54)50-20-9-5-18(6-10-20)17-19-7-11-21(12-8-19)51-23(55)61-16-14-53(4-2)63(58,59)31(48,49)27(38,39)25(34,35)29(43,44)45/h5-12H,3-4,13-17H2,1-2H3,(H,50,54)(H,51,55)
InChIKey
NZFJKENHQWURBX-UHFFFAOYSA-N
Compound name
2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.12177 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.12905 244.5
[M+Na]+ 1015.1110 252.6
[M-H]- 991.11449 263.4
[M+NH4]+ 1010.1556 264.1
[M+K]+ 1031.0849 261.6
[M+H-H2O]+ 975.11903 234.0
[M+HCOO]- 1037.1200 256.9
[M+CH3COO]- 1051.1356 306.7
[M+Na-2H]- 1013.0964 240.0
[M]+ 992.12122 245.2
[M]- 992.12232 245.2
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

No patent data available for this compound.