CID 45382189

200132-16-7

Structural Information

Molecular Formula
C40H39F5N4O7S
SMILES
CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)N)C
InChI
InChI=1S/C40H39F5N4O7S/c1-19-20(2)36(21(3)26-17-40(4,5)56-34(19)26)57(52,53)49-38(46)47-16-10-15-28(37(50)55-35-32(44)30(42)29(41)31(43)33(35)45)48-39(51)54-18-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27/h6-9,11-14,27-28H,10,15-18H2,1-5H3,(H,48,51)(H3,46,47,49)/t28-/m0/s1
InChIKey
SKUZYOYASRPHMO-NDEPHWFRSA-N
Compound name
(2,3,4,5,6-pentafluorophenyl) (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

814.246 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.25328 283.5
[M+Na]+ 837.23522 294.8
[M-H]- 813.23872 289.7
[M+NH4]+ 832.27982 290.5
[M+K]+ 853.20916 288.6
[M+H-H2O]+ 797.24326 269.5
[M+HCOO]- 859.24420 291.0
[M+CH3COO]- 873.25985 310.6
[M+Na-2H]- 835.22067 307.3
[M]+ 814.24545 323.2
[M]- 814.24655 323.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe