CID 49774033

[(3r,5s)-1-[(2s)-2-[[(1r)-2,2-dimethyl-1-[[methyl(methylsulfonyl)amino]methyl]propyl]carbamoylamino]-3,3-dimethyl-butanoyl]-5-[[(1r)-1-(trimethyl[?]yl)butyl]carbamoyl]pyrrolidin-3-yl] isoindoline-2-carboxylate

Structural Information

Molecular Formula
C43H69BN6O9S
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)N[C@@H](CN(C)S(=O)(=O)C)C(C)(C)C)OC(=O)N5CC6=CC=CC=C6C5
InChI
InChI=1S/C43H69BN6O9S/c1-13-16-34(44-58-33-20-28-19-31(42(28,8)9)43(33,10)59-44)46-36(51)30-21-29(57-39(54)49-22-26-17-14-15-18-27(26)23-49)24-50(30)37(52)35(41(5,6)7)47-38(53)45-32(40(2,3)4)25-48(11)60(12,55)56/h14-15,17-18,28-35H,13,16,19-25H2,1-12H3,(H,46,51)(H2,45,47,53)/t28-,29-,30+,31-,32+,33-,34+,35-,43+/m1/s1
InChIKey
BWGSNLKYJLSASQ-MIYJALSNSA-N
Compound name
[(3R,5S)-1-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-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

856.49396 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.50124 266.1
[M+Na]+ 879.48318 269.5
[M-H]- 855.48668 268.6
[M+NH4]+ 874.52778 269.6
[M+K]+ 895.45712 269.0
[M+H-H2O]+ 839.49122 253.1
[M+HCOO]- 901.49216 270.4
[M+CH3COO]- 915.50781 273.2
[M+Na-2H]- 877.46863 283.0
[M]+ 856.49341 294.5
[M]- 856.49451 294.6
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.