CID 71588029

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

Structural Information

Molecular Formula
C34H51BN4O8
SMILES
B1(C(CCCCO1)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/C34H51BN4O8/c1-33(2,3)28-30(41)39-19-24(17-26(39)29(40)36-27-14-7-9-16-46-35(27)44)47-32(43)38-18-23-13-10-12-22(25(23)20-38)11-6-8-15-34(4,5)21-45-31(42)37-28/h10,12-13,24,26-28,44H,6-9,11,14-21H2,1-5H3,(H,36,40)(H,37,42)/t24-,26+,27?,28-/m1/s1
InChIKey
HSQPWJVMEXRMSJ-ULMBNJFYSA-N
Compound name
(1R,21S,24S)-21-tert-butyl-N-(2-hydroxyoxaborepan-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

654.38 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.38728 248.2
[M+Na]+ 677.36922 247.0
[M-H]- 653.37272 249.8
[M+NH4]+ 672.41382 245.6
[M+K]+ 693.34316 249.4
[M+H-H2O]+ 637.37726 246.0
[M+HCOO]- 699.37820 241.0
[M+CH3COO]- 713.39385 247.7
[M+Na-2H]- 675.35467 251.7
[M]+ 654.37945 238.5
[M]- 654.38055 238.5
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.