CID 71301472

Ab-pinaca

Structural Information

Molecular Formula
C18H26N4O2
SMILES
CCCCCN1C2=CC=CC=C2C(=N1)C(=O)N[C@@H](C(C)C)C(=O)N
InChI
InChI=1S/C18H26N4O2/c1-4-5-8-11-22-14-10-7-6-9-13(14)16(21-22)18(24)20-15(12(2)3)17(19)23/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3,(H2,19,23)(H,20,24)/t15-/m0/s1
InChIKey
GIMHPAQOAAZSHS-HNNXBMFYSA-N
Compound name
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-pentylindazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

20
References

94
Patents

330.20557 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.21285 182.6
[M+Na]+ 353.19479 187.6
[M-H]- 329.19829 183.9
[M+NH4]+ 348.23939 195.7
[M+K]+ 369.16873 184.4
[M+H-H2O]+ 313.20283 173.9
[M+HCOO]- 375.20377 201.8
[M+CH3COO]- 389.21942 217.7
[M+Na-2H]- 351.18024 181.6
[M]+ 330.20502 184.9
[M]- 330.20612 184.9
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