CID 71252

Batebulast

Structural Information

Molecular Formula
C19H29N3O2
SMILES
CC(C)(C)C1=CC=C(C=C1)OC(=O)C2CCC(CC2)CN=C(N)N
InChI
InChI=1S/C19H29N3O2/c1-19(2,3)15-8-10-16(11-9-15)24-17(23)14-6-4-13(5-7-14)12-22-18(20)21/h8-11,13-14H,4-7,12H2,1-3H3,(H4,20,21,22)
InChIKey
HXLJIJAWKVNQNT-UHFFFAOYSA-N
Compound name
(4-tert-butylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

380
Patents

331.22598 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.23326 182.1
[M+Na]+ 354.21520 183.7
[M-H]- 330.21870 187.8
[M+NH4]+ 349.25980 194.9
[M+K]+ 370.18914 181.2
[M+H-H2O]+ 314.22324 173.8
[M+HCOO]- 376.22418 201.0
[M+CH3COO]- 390.23983 219.6
[M+Na-2H]- 352.20065 181.4
[M]+ 331.22543 176.7
[M]- 331.22653 176.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe