CID 49774027

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

Structural Information

Molecular Formula
C39H59BN4O8
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)OC(=O)N5CC6=CC=CC=C6C5
InChI
InChI=1S/C39H59BN4O8/c1-10-13-31(40-51-30-17-26-16-29(38(26,7)8)39(30,9)52-40)41-33(45)28-18-27(50-36(48)43-19-24-14-11-12-15-25(24)20-43)21-44(28)34(46)32(37(4,5)6)42-35(47)49-22-23(2)3/h11-12,14-15,23,26-32H,10,13,16-22H2,1-9H3,(H,41,45)(H,42,47)/t26-,27-,28+,29-,30-,31+,32-,39+/m1/s1
InChIKey
VCRLBIRFDAOTRI-SIHOYRPYSA-N
Compound name
[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-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

722.44257 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.44985 255.2
[M+Na]+ 745.43179 256.8
[M-H]- 721.43529 255.4
[M+NH4]+ 740.47639 257.2
[M+K]+ 761.40573 258.1
[M+H-H2O]+ 705.43983 242.1
[M+HCOO]- 767.44077 258.4
[M+CH3COO]- 781.45642 290.4
[M+Na-2H]- 743.41724 266.7
[M]+ 722.44202 274.6
[M]- 722.44312 274.6
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

patents stripe