CID 129532629

1877243-60-1

Structural Information

Molecular Formula
C20H20FN3O3
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
InChI
InChI=1S/C20H20FN3O3/c1-12(2)17(20(26)27)22-19(25)18-15-5-3-4-6-16(15)24(23-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H,22,25)(H,26,27)/t17-/m0/s1
InChIKey
XWTKFXNTAUXIRK-KRWDZBQOSA-N
Compound name
(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

369.14886 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.15614 186.3
[M+Na]+ 392.13808 192.8
[M-H]- 368.14158 189.2
[M+NH4]+ 387.18268 197.3
[M+K]+ 408.11202 188.2
[M+H-H2O]+ 352.14612 176.4
[M+HCOO]- 414.14706 203.3
[M+CH3COO]- 428.16271 218.7
[M+Na-2H]- 390.12353 185.6
[M]+ 369.14831 187.4
[M]- 369.14941 187.4
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