CID 125181261

Ab-chminaca metabolite m3a

Structural Information

Molecular Formula
C20H27N3O4
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCC(CC3)O
InChI
InChI=1S/C20H27N3O4/c1-12(2)17(20(26)27)21-19(25)18-15-5-3-4-6-16(15)23(22-18)11-13-7-9-14(24)10-8-13/h3-6,12-14,17,24H,7-11H2,1-2H3,(H,21,25)(H,26,27)/t13?,14?,17-/m0/s1
InChIKey
DGLBMACIGDZWJF-KVULBXGLSA-N
Compound name
(2S)-2-[[1-[(4-hydroxycyclohexyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.20016 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.207436 188.7
[M+Na]+ 396.189378 191.5
[M-H]- 372.192884 190.4
[M+NH4]+ 391.233983 198.6
[M+K]+ 412.163318 188.0
[M+H-H2O]+ 356.197420 180.1
[M+HCOO]- 418.198361 201.1
[M+CH3COO]- 432.214011 217.3
[M+Na-2H]- 394.174826 185.6
[M]+ 373.19961142 186.2
[M]- 373.20070858 186.2
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

No patent data available for this compound.