CID 145707216

4f-mdmb-binaca

Structural Information

Molecular Formula
C19H26FN3O3
SMILES
CC(C)(C)[C@@H](C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCCF
InChI
InChI=1S/C19H26FN3O3/c1-19(2,3)16(18(25)26-4)21-17(24)15-13-9-5-6-10-14(13)23(22-15)12-8-7-11-20/h5-6,9-10,16H,7-8,11-12H2,1-4H3,(H,21,24)/t16-/m1/s1
InChIKey
GZGKSDAMWRWYOZ-MRXNPFEDSA-N
Compound name
methyl (2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

363.19583 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.20311 186.5
[M+Na]+ 386.18505 194.4
[M+NH4]+ 381.22965 190.2
[M+K]+ 402.15899 192.2
[M-H]- 362.18855 183.8
[M+Na-2H]- 384.17050 188.1
[M]+ 363.19528 186.4
[M]- 363.19638 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

literature stripe

Patent stripe

patents stripe