CID 49774028

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

Structural Information

Molecular Formula
C40H61BN4O8
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)OCC(C)(C)C)OC(=O)N5CC6=CC=CC=C6C5
InChI
InChI=1S/C40H61BN4O8/c1-11-14-31(41-52-30-18-26-17-29(39(26,8)9)40(30,10)53-41)42-33(46)28-19-27(51-36(49)44-20-24-15-12-13-16-25(24)21-44)22-45(28)34(47)32(38(5,6)7)43-35(48)50-23-37(2,3)4/h12-13,15-16,26-32H,11,14,17-23H2,1-10H3,(H,42,46)(H,43,48)/t26-,27-,28+,29-,30-,31+,32-,40+/m1/s1
InChIKey
XNUSNTJUEJCLMI-HXHDHRQDSA-N
Compound name
[(3R,5S)-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-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

736.45825 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.46553 258.4
[M+Na]+ 759.44747 260.7
[M-H]- 735.45097 258.4
[M+NH4]+ 754.49207 260.3
[M+K]+ 775.42141 261.0
[M+H-H2O]+ 719.45551 245.1
[M+HCOO]- 781.45645 261.5
[M+CH3COO]- 795.47210 291.9
[M+Na-2H]- 757.43292 268.9
[M]+ 736.45770 275.9
[M]- 736.45880 275.9
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.