CID 74951976

Ab-chminaca metabolite 2

Structural Information

Molecular Formula
C20H27N3O3
SMILES
CC(C)C(C(=O)O)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3
InChI
InChI=1S/C20H27N3O3/c1-13(2)17(20(25)26)21-19(24)18-15-10-6-7-11-16(15)23(22-18)12-14-8-4-3-5-9-14/h6-7,10-11,13-14,17H,3-5,8-9,12H2,1-2H3,(H,21,24)(H,25,26)
InChIKey
FWDOPMKLKXLVEL-UHFFFAOYSA-N
Compound name
2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.20523 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.212506 186.1
[M+Na]+ 380.194448 188.7
[M-H]- 356.197954 188.8
[M+NH4]+ 375.239053 197.2
[M+K]+ 396.168388 185.1
[M+H-H2O]+ 340.202490 177.1
[M+HCOO]- 402.203431 199.9
[M+CH3COO]- 416.219081 216.0
[M+Na-2H]- 378.179896 183.9
[M]+ 357.20468142 183.6
[M]- 357.20577858 183.6
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.