CID 70969675

Schembl13690922

Structural Information

Molecular Formula
C21H29N3O3
SMILES
CC(C)(C)C(C(=O)O)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3
InChI
InChI=1S/C21H29N3O3/c1-21(2,3)18(20(26)27)22-19(25)17-15-11-7-8-12-16(15)24(23-17)13-14-9-5-4-6-10-14/h7-8,11-12,14,18H,4-6,9-10,13H2,1-3H3,(H,22,25)(H,26,27)
InChIKey
BDFKDDNZVYVPRC-UHFFFAOYSA-N
Compound name
2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

371.2209 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.228176 190.8
[M+Na]+ 394.210118 193.7
[M-H]- 370.213624 193.6
[M+NH4]+ 389.254723 201.6
[M+K]+ 410.184058 190.0
[M+H-H2O]+ 354.218160 182.3
[M+HCOO]- 416.219101 203.7
[M+CH3COO]- 430.234751 217.7
[M+Na-2H]- 392.195566 190.3
[M]+ 371.22035142 188.7
[M]- 371.22144858 188.7
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