CID 137699950

2569223-22-7

Structural Information

Molecular Formula
C20H27FN2O3
SMILES
CC(C)(C)[C@@H](C(=O)O)NC(=O)C1=CN(C2=CC=CC=C21)CCCCCF
InChI
InChI=1S/C20H27FN2O3/c1-20(2,3)17(19(25)26)22-18(24)15-13-23(12-8-4-7-11-21)16-10-6-5-9-14(15)16/h5-6,9-10,13,17H,4,7-8,11-12H2,1-3H3,(H,22,24)(H,25,26)/t17-/m1/s1
InChIKey
VZDMQSRBNZTURL-QGZVFWFLSA-N
Compound name
(2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

362.20056 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.207836 189.6
[M+Na]+ 385.189778 194.8
[M-H]- 361.193284 189.8
[M+NH4]+ 380.234383 202.8
[M+K]+ 401.163718 190.9
[M+H-H2O]+ 345.197820 181.6
[M+HCOO]- 407.198761 206.0
[M+CH3COO]- 421.214411 217.5
[M+Na-2H]- 383.175226 189.1
[M]+ 362.20001142 192.2
[M]- 362.20110858 192.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe