CID 90420375

1628502-01-1

Structural Information

Molecular Formula
C21H36BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CCC3(CC2)CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C21H36BNO4/c1-18(2,3)25-17(24)23-14-12-21(13-15-23)10-8-16(9-11-21)22-26-19(4,5)20(6,7)27-22/h8H,9-15H2,1-7H3
InChIKey
ZMSGRBDTTJUVSM-UHFFFAOYSA-N
Compound name
tert-butyl 9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

377.27374 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.281016 187.8
[M+Na]+ 400.262958 192.3
[M-H]- 376.266464 195.3
[M+NH4]+ 395.307563 204.1
[M+K]+ 416.236898 193.1
[M+H-H2O]+ 360.271000 182.3
[M+HCOO]- 422.271941 197.0
[M+CH3COO]- 436.287591 216.2
[M+Na-2H]- 398.248406 189.4
[M]+ 377.27319142 186.7
[M]- 377.27428858 186.7
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

patents stripe