CID 102334107

Ab-pinaca pentanoic acid metabolite

Structural Information

Molecular Formula
C18H24N4O4
SMILES
CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCCC(=O)O
InChI
InChI=1S/C18H24N4O4/c1-11(2)15(17(19)25)20-18(26)16-12-7-3-4-8-13(12)22(21-16)10-6-5-9-14(23)24/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3,(H2,19,25)(H,20,26)(H,23,24)
InChIKey
QNEBIXFSJOHXCK-UHFFFAOYSA-N
Compound name
5-[3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]indazol-1-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

360.17975 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.187026 186.3
[M+Na]+ 383.168968 190.4
[M-H]- 359.172474 186.4
[M+NH4]+ 378.213573 197.1
[M+K]+ 399.142908 188.0
[M+H-H2O]+ 343.177010 177.9
[M+HCOO]- 405.177951 203.6
[M+CH3COO]- 419.193601 220.1
[M+Na-2H]- 381.154416 184.2
[M]+ 360.17920142 188.2
[M]- 360.18029858 188.2
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

patents stripe