CID 71589052

Tert-butyl-n-(2-hydroxyoxaborolan-3-yl)-dimethyl-trioxo-[?]carboxamide

Structural Information

Molecular Formula
C32H47BN4O8
SMILES
B1(C(CCO1)NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@@H](NC(=O)OCC(CCCCC4=C5CN(CC5=CC=C4)C(=O)O3)(C)C)C(C)(C)C)O
InChI
InChI=1S/C32H47BN4O8/c1-31(2,3)26-28(39)37-17-22(15-24(37)27(38)34-25-12-14-44-33(25)42)45-30(41)36-16-21-11-8-10-20(23(21)18-36)9-6-7-13-32(4,5)19-43-29(40)35-26/h8,10-11,22,24-26,42H,6-7,9,12-19H2,1-5H3,(H,34,38)(H,35,40)/t22-,24+,25?,26-/m1/s1
InChIKey
MOEFDXBOAUMREW-PUGRMHPZSA-N
Compound name
(1R,21S,24S)-21-tert-butyl-N-(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

626.3487 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.35598 237.0
[M+Na]+ 649.33792 236.4
[M-H]- 625.34142 238.1
[M+NH4]+ 644.38252 237.2
[M+K]+ 665.31186 237.9
[M+H-H2O]+ 609.34596 238.6
[M+HCOO]- 671.34690 231.7
[M+CH3COO]- 685.36255 238.1
[M+Na-2H]- 647.32337 250.1
[M]+ 626.34815 252.4
[M]- 626.34925 252.4
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.