CID 129522103

Mmb-fubica

Structural Information

Molecular Formula
C22H23FN2O3
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)C1=CN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
InChI
InChI=1S/C22H23FN2O3/c1-14(2)20(22(27)28-3)24-21(26)18-13-25(19-7-5-4-6-17(18)19)12-15-8-10-16(23)11-9-15/h4-11,13-14,20H,12H2,1-3H3,(H,24,26)/t20-/m0/s1
InChIKey
NYQOGZPXNJSYDW-FQEVSTJZSA-N
Compound name
methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indole-3-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

382.16928 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17656 192.2
[M+Na]+ 405.15850 198.4
[M-H]- 381.16200 197.5
[M+NH4]+ 400.20310 204.8
[M+K]+ 421.13244 194.3
[M+H-H2O]+ 365.16654 182.5
[M+HCOO]- 427.16748 211.4
[M+CH3COO]- 441.18313 223.5
[M+Na-2H]- 403.14395 190.6
[M]+ 382.16873 195.2
[M]- 382.16983 195.2
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