CID 132988647

Ab-chminaca metabolite m7

Structural Information

Molecular Formula
C20H25N3O5
SMILES
CC(C(C(=O)O)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3)C(=O)O
InChI
InChI=1S/C20H25N3O5/c1-12(19(25)26)16(20(27)28)21-18(24)17-14-9-5-6-10-15(14)23(22-17)11-13-7-3-2-4-8-13/h5-6,9-10,12-13,16H,2-4,7-8,11H2,1H3,(H,21,24)(H,25,26)(H,27,28)
InChIKey
KORXLQCISNSYKQ-UHFFFAOYSA-N
Compound name
2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1794 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.186676 189.1
[M+Na]+ 410.168618 190.7
[M-H]- 386.172124 190.5
[M+NH4]+ 405.213223 197.8
[M+K]+ 426.142558 188.0
[M+H-H2O]+ 370.176660 180.5
[M+HCOO]- 432.177601 200.9
[M+CH3COO]- 446.193251 218.6
[M+Na-2H]- 408.154066 185.9
[M]+ 387.17885142 186.4
[M]- 387.17994858 186.4
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.