CID 49774034

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

Structural Information

Molecular Formula
C34H51BN4O6
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)N)OC(=O)N5CC6=CC=CC=C6C5
InChI
InChI=1S/C34H51BN4O6/c1-8-11-27(35-44-26-15-22-14-25(33(22,5)6)34(26,7)45-35)37-29(40)24-16-23(19-39(24)30(41)28(36)32(2,3)4)43-31(42)38-17-20-12-9-10-13-21(20)18-38/h9-10,12-13,22-28H,8,11,14-19,36H2,1-7H3,(H,37,40)/t22-,23-,24+,25-,26-,27+,28-,34+/m1/s1
InChIKey
YKLUNNIZVQPXBX-PIPQVRCLSA-N
Compound name
[(3R,5S)-1-[(2S)-2-amino-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

622.39014 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.39742 255.6
[M+Na]+ 645.37936 249.3
[M-H]- 621.38286 259.1
[M+NH4]+ 640.42396 258.0
[M+K]+ 661.35330 254.0
[M+H-H2O]+ 605.38740 246.9
[M+HCOO]- 667.38834 251.1
[M+CH3COO]- 681.40399 273.6
[M+Na-2H]- 643.36481 247.0
[M]+ 622.38959 266.2
[M]- 622.39069 266.2
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.