CID 165362275

Mmb-4en-pinaca

Structural Information

Molecular Formula
C19H25N3O3
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCC=C
InChI
InChI=1S/C19H25N3O3/c1-5-6-9-12-22-15-11-8-7-10-14(15)17(21-22)18(23)20-16(13(2)3)19(24)25-4/h5,7-8,10-11,13,16H,1,6,9,12H2,2-4H3,(H,20,23)/t16-/m0/s1
InChIKey
UJELURFNWPRFMM-INIZCTEOSA-N
Compound name
methyl (2S)-3-methyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

343.1896 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.19688 184.9
[M+Na]+ 366.17882 190.7
[M-H]- 342.18232 186.6
[M+NH4]+ 361.22342 198.1
[M+K]+ 382.15276 187.4
[M+H-H2O]+ 326.18686 176.4
[M+HCOO]- 388.18780 203.8
[M+CH3COO]- 402.20345 216.7
[M+Na-2H]- 364.16427 184.0
[M]+ 343.18905 189.9
[M]- 343.19015 189.9
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

No patent data available for this compound.