CID 49774032

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

Structural Information

Molecular Formula
C41H65BN6O7
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)NCCN(CC)CC)OC(=O)N5CC6=CC=CC=C6C5
InChI
InChI=1S/C41H65BN6O7/c1-10-15-33(42-54-32-21-28-20-31(40(28,7)8)41(32,9)55-42)44-35(49)30-22-29(53-38(52)47-23-26-16-13-14-17-27(26)24-47)25-48(30)36(50)34(39(4,5)6)45-37(51)43-18-19-46(11-2)12-3/h13-14,16-17,28-34H,10-12,15,18-25H2,1-9H3,(H,44,49)(H2,43,45,51)/t28-,29-,30+,31-,32-,33+,34-,41+/m1/s1
InChIKey
PZOREYFMDJDWOF-UNNXKLARSA-N
Compound name
[(3R,5S)-1-[(2S)-2-[2-(diethylamino)ethylcarbamoylamino]-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

1
Patents

764.5008 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.50808 265.1
[M+Na]+ 787.49002 266.3
[M-H]- 763.49352 264.9
[M+NH4]+ 782.53462 267.2
[M+K]+ 803.46396 269.3
[M+H-H2O]+ 747.49806 251.5
[M+HCOO]- 809.49900 268.1
[M+CH3COO]- 823.51465 304.6
[M+Na-2H]- 785.47547 280.5
[M]+ 764.50025 288.1
[M]- 764.50135 288.1
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