CID 49774030

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

Structural Information

Molecular Formula
C35H53BN4O8S
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)NS(=O)(=O)C)OC(=O)N5CC6=CC=CC=C6C5
InChI
InChI=1S/C35H53BN4O8S/c1-9-12-28(36-47-27-16-23-15-26(34(23,5)6)35(27,7)48-36)37-30(41)25-17-24(46-32(43)39-18-21-13-10-11-14-22(21)19-39)20-40(25)31(42)29(33(2,3)4)38-49(8,44)45/h10-11,13-14,23-29,38H,9,12,15-20H2,1-8H3,(H,37,41)/t23-,24-,25+,26-,27-,28+,29-,35+/m1/s1
InChIKey
BCGPLOAMXYCKTH-GSKWCGMJSA-N
Compound name
[(3R,5S)-1-[(2S)-2-(methanesulfonamido)-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

0
Patents

700.36774 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.37502 242.5
[M+Na]+ 723.35696 246.6
[M-H]- 699.36046 242.5
[M+NH4]+ 718.40156 245.2
[M+K]+ 739.33090 261.8
[M+H-H2O]+ 683.36500 256.4
[M+HCOO]- 745.36594 246.7
[M+CH3COO]- 759.38159 282.7
[M+Na-2H]- 721.34241 252.6
[M]+ 700.36719 262.2
[M]- 700.36829 262.2
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.