CID 49774026

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

Structural Information

Molecular Formula
C37H55BN4O8
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)OC(=O)N5CC6=CC=CC=C6C5
InChI
InChI=1S/C37H55BN4O8/c1-9-13-29(38-49-28-17-24-16-27(36(24,6)7)37(28,8)50-38)39-31(43)26-18-25(48-34(46)41-19-22-14-11-12-15-23(22)20-41)21-42(26)32(44)30(35(3,4)5)40-33(45)47-10-2/h11-12,14-15,24-30H,9-10,13,16-21H2,1-8H3,(H,39,43)(H,40,45)/t24-,25-,26+,27-,28-,29+,30-,37+/m1/s1
InChIKey
NHZYMJLBWNFQMQ-ZAEPKQHCSA-N
Compound name
[(3R,5S)-1-[(2S)-2-(ethoxycarbonylamino)-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

694.4113 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.41858 268.3
[M+Na]+ 717.40052 252.2
[M-H]- 693.40402 249.9
[M+NH4]+ 712.44512 267.5
[M+K]+ 733.37446 266.2
[M+H-H2O]+ 677.40856 260.0
[M+HCOO]- 739.40950 253.6
[M+CH3COO]- 753.42515 284.7
[M+Na-2H]- 715.38597 261.0
[M]+ 694.41075 267.6
[M]- 694.41185 267.6
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