CID 49774029

[(3r,5s)-1-[(2s)-2-(2-fluoroethoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[(1r)-1-(trimethyl[?]yl)butyl]carbamoyl]pyrrolidin-3-yl] isoindoline-2-carboxylate

Structural Information

Molecular Formula
C37H54BFN4O8
SMILES
B1(O[C@@H]2C[C@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CCC)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)(C)C)NC(=O)OCCF)OC(=O)N5CC6=CC=CC=C6C5
InChI
InChI=1S/C37H54BFN4O8/c1-8-11-29(38-50-28-17-24-16-27(36(24,5)6)37(28,7)51-38)40-31(44)26-18-25(49-34(47)42-19-22-12-9-10-13-23(22)20-42)21-43(26)32(45)30(35(2,3)4)41-33(46)48-15-14-39/h9-10,12-13,24-30H,8,11,14-21H2,1-7H3,(H,40,44)(H,41,46)/t24-,25-,26+,27-,28-,29+,30-,37+/m1/s1
InChIKey
BTQUNSNHVSWIRL-ZAEPKQHCSA-N
Compound name
[(3R,5S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

712.40186 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.40914 254.3
[M+Na]+ 735.39108 255.9
[M-H]- 711.39458 253.6
[M+NH4]+ 730.43568 255.9
[M+K]+ 751.36502 269.6
[M+H-H2O]+ 695.39912 262.9
[M+HCOO]- 757.40006 257.2
[M+CH3COO]- 771.41571 286.9
[M+Na-2H]- 733.37653 264.6
[M]+ 712.40131 271.2
[M]- 712.40241 271.2
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

patents stripe