CID 3052913

1,5-azaborocine-4,6-dione, 1,1'-ethylenebis(5-butoxy-3,7-dimethyl-

Structural Information

Molecular Formula
C26H38B2N2O6
SMILES
B1(C(=O)/C(=C\N(/C=C(\C1=O)/C)CCN/2/C=C(\C(=O)B(C(=O)/C(=C2)/C)OCCCC)/C)/C)OCCCC
InChI
InChI=1S/C26H38B2N2O6/c1-7-9-13-35-27-23(31)19(3)15-29(16-20(4)24(27)32)11-12-30-17-21(5)25(33)28(36-14-10-8-2)26(34)22(6)18-30/h15-18H,7-14H2,1-6H3/b19-15-,20-16-,21-17-,22-18-
InChIKey
URMLTZNDTKRBBB-OJYNNELHSA-N
Compound name
(2Z,7Z)-5-butoxy-1-[2-[(2Z,7Z)-5-butoxy-3,7-dimethyl-4,6-dioxo-1,5-azaborocin-1-yl]ethyl]-3,7-dimethyl-1,5-azaborocine-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.2916 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.29888 134.4
[M+Na]+ 519.28082 135.6
[M-H]- 495.28432 134.8
[M+NH4]+ 514.32542 134.8
[M+K]+ 535.25476 135.8
[M+H-H2O]+ 479.28886 133.3
[M+HCOO]- 541.28980 134.9
[M+CH3COO]- 555.30545 253.8
[M+Na-2H]- 517.26627 132.7
[M]+ 496.29105 134.6
[M]- 496.29215 134.6
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.