CID 155907792

Adb-butinaca

Structural Information

Molecular Formula
C18H26N4O2
SMILES
CCCCN1C2=CC=CC=C2C(=N1)C(=O)N[C@H](C(=O)N)C(C)(C)C
InChI
InChI=1S/C18H26N4O2/c1-5-6-11-22-13-10-8-7-9-12(13)14(21-22)17(24)20-15(16(19)23)18(2,3)4/h7-10,15H,5-6,11H2,1-4H3,(H2,19,23)(H,20,24)/t15-/m1/s1
InChIKey
GPWADXHYJAZPAX-OAHLLOKOSA-N
Compound name
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-butylindazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

330.20557 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.21285 182.8
[M+Na]+ 353.19479 188.7
[M-H]- 329.19829 184.5
[M+NH4]+ 348.23939 196.3
[M+K]+ 369.16873 185.4
[M+H-H2O]+ 313.20283 174.9
[M+HCOO]- 375.20377 201.5
[M+CH3COO]- 389.21942 216.5
[M+Na-2H]- 351.18024 184.0
[M]+ 330.20502 185.2
[M]- 330.20612 185.2
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