CID 125181449

5f-emb-pinaca

Structural Information

Molecular Formula
C20H28FN3O3
SMILES
CCOC(=O)[C@H](C(C)C)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF
InChI
InChI=1S/C20H28FN3O3/c1-4-27-20(26)17(14(2)3)22-19(25)18-15-10-6-7-11-16(15)24(23-18)13-9-5-8-12-21/h6-7,10-11,14,17H,4-5,8-9,12-13H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKey
YWSYUMWEKPNAHT-KRWDZBQOSA-N
Compound name
ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

377.21146 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.21874 193.3
[M+Na]+ 400.20068 198.3
[M-H]- 376.20418 193.3
[M+NH4]+ 395.24528 205.0
[M+K]+ 416.17462 195.0
[M+H-H2O]+ 360.20872 183.5
[M+HCOO]- 422.20966 210.5
[M+CH3COO]- 436.22531 223.0
[M+Na-2H]- 398.18613 191.2
[M]+ 377.21091 198.2
[M]- 377.21201 198.2
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