CID 139597092

2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl n-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate

Structural Information

Molecular Formula
C31H29F17N4O6S
SMILES
CCC(=NOC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)OCCN(CC)S(=O)(=O)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)C
InChI
InChI=1S/C31H29F17N4O6S/c1-4-17(3)51-58-23(54)50-21-12-8-19(9-13-21)16-18-6-10-20(11-7-18)49-22(53)57-15-14-52(5-2)59(55,56)31(47,48)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)46/h6-13H,4-5,14-16H2,1-3H3,(H,49,53)(H,50,54)
InChIKey
SJENKDGKIYUBGZ-UHFFFAOYSA-N
Compound name
2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

908.1536 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.16088 233.4
[M+Na]+ 931.14282 244.6
[M-H]- 907.14632 252.9
[M+NH4]+ 926.18742 252.4
[M+K]+ 947.11676 251.6
[M+H-H2O]+ 891.15086 223.8
[M+HCOO]- 953.15180 247.1
[M+CH3COO]- 967.16745 303.1
[M+Na-2H]- 929.12827 229.7
[M]+ 908.15305 230.4
[M]- 908.15415 230.4
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.