CID 71589070

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

Structural Information

Molecular Formula
C33H49BN4O7
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)C
InChI
InChI=1S/C33H49BN4O7/c1-32(2,3)27-29(40)38-18-23(16-25(38)28(39)35-26-13-15-44-34(26)6)45-31(42)37-17-22-12-9-11-21(24(22)19-37)10-7-8-14-33(4,5)20-43-30(41)36-27/h9,11-12,23,25-27H,7-8,10,13-20H2,1-6H3,(H,35,39)(H,36,41)/t23-,25+,26?,27-/m1/s1
InChIKey
VYWPIDXIUCOXSE-GZOJFTLESA-N
Compound name
(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-N-(2-methyloxaborolan-3-yl)-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

624.36945 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.37673 239.5
[M+Na]+ 647.35867 239.2
[M-H]- 623.36217 241.5
[M+NH4]+ 642.40327 240.5
[M+K]+ 663.33261 240.2
[M+H-H2O]+ 607.36671 240.4
[M+HCOO]- 669.36765 235.1
[M+CH3COO]- 683.38330 240.8
[M+Na-2H]- 645.34412 230.2
[M]+ 624.36890 234.3
[M]- 624.37000 234.3
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.