CID 119058037

5-fluoro-amb-pica

Structural Information

Molecular Formula
C20H27FN2O3
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)C1=CN(C2=CC=CC=C21)CCCCCF
InChI
InChI=1S/C20H27FN2O3/c1-14(2)18(20(25)26-3)22-19(24)16-13-23(12-8-4-7-11-21)17-10-6-5-9-15(16)17/h5-6,9-10,13-14,18H,4,7-8,11-12H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKey
JFXASAFVUQVGEW-SFHVURJKSA-N
Compound name
methyl (2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
Patents

362.20056 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.207836 189.9
[M+Na]+ 385.189778 194.9
[M-H]- 361.193284 191.2
[M+NH4]+ 380.234383 203.6
[M+K]+ 401.163718 191.7
[M+H-H2O]+ 345.197820 180.9
[M+HCOO]- 407.198761 208.4
[M+CH3COO]- 421.214411 220.4
[M+Na-2H]- 383.175226 187.6
[M]+ 362.20001142 194.3
[M]- 362.20110858 194.3
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