CID 71589072

Tert-butyl-n-[(4s)-2,4-dimethyloxaborolan-3-yl]-dimethyl-trioxo-[?]carboxamide

Structural Information

Molecular Formula
C34H51BN4O7
SMILES
B1(C([C@@H](CO1)C)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/C34H51BN4O7/c1-21-19-45-35(7)28(21)37-29(40)26-15-24-17-39(26)30(41)27(33(2,3)4)36-31(42)44-20-34(5,6)14-9-8-11-22-12-10-13-23-16-38(18-25(22)23)32(43)46-24/h10,12-13,21,24,26-28H,8-9,11,14-20H2,1-7H3,(H,36,42)(H,37,40)/t21-,24-,26+,27-,28?/m1/s1
InChIKey
BZBPYMUFYHMTGN-QHDWLKIOSA-N
Compound name
(1R,21S,24S)-21-tert-butyl-N-[(4S)-2,4-dimethyloxaborolan-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

638.3851 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.39238 244.9
[M+Na]+ 661.37432 245.0
[M-H]- 637.37782 247.0
[M+NH4]+ 656.41892 245.6
[M+K]+ 677.34826 245.7
[M+H-H2O]+ 621.38236 246.1
[M+HCOO]- 683.38330 240.1
[M+CH3COO]- 697.39895 246.0
[M+Na-2H]- 659.35977 234.6
[M]+ 638.38455 240.4
[M]- 638.38565 240.4
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.