CID 71589064

Tert-butyl-n-[(4r)-4-cyclopropyl-2-hydroxy-oxaborolan-3-yl]-dimethyl-trioxo-[?]carboxamide

Structural Information

Molecular Formula
C35H51BN4O8
SMILES
B1(C([C@H](CO1)C2CC2)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)OCC(CCCCC5=C6CN(CC6=CC=C5)C(=O)O4)(C)C)C(C)(C)C)O
InChI
InChI=1S/C35H51BN4O8/c1-34(2,3)28-31(42)40-17-24(15-27(40)30(41)38-29-26(22-12-13-22)19-47-36(29)45)48-33(44)39-16-23-11-8-10-21(25(23)18-39)9-6-7-14-35(4,5)20-46-32(43)37-28/h8,10-11,22,24,26-29,45H,6-7,9,12-20H2,1-5H3,(H,37,43)(H,38,41)/t24-,26-,27+,28-,29?/m1/s1
InChIKey
PSVOBVAZRGTIIL-OJHKMLFLSA-N
Compound name
(1R,21S,24S)-21-tert-butyl-N-[(4R)-4-cyclopropyl-2-hydroxyoxaborolan-3-yl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.38 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.38728 243.3
[M+Na]+ 689.36922 248.8
[M-H]- 665.37272 238.2
[M+NH4]+ 684.41382 243.4
[M+K]+ 705.34316 243.7
[M+H-H2O]+ 649.37726 236.6
[M+HCOO]- 711.37820 245.0
[M+CH3COO]- 725.39385 248.5
[M+Na-2H]- 687.35467 246.8
[M]+ 666.37945 247.4
[M]- 666.38055 247.4
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.