CID 165361456

Edmb-4en-pinaca

Structural Information

Molecular Formula
C21H29N3O3
SMILES
CCOC(=O)[C@H](C(C)(C)C)NC(=O)C1=NN(C2=CC=CC=C21)CCCC=C
InChI
InChI=1S/C21H29N3O3/c1-6-8-11-14-24-16-13-10-9-12-15(16)17(23-24)19(25)22-18(21(3,4)5)20(26)27-7-2/h6,9-10,12-13,18H,1,7-8,11,14H2,2-5H3,(H,22,25)/t18-/m1/s1
InChIKey
GVDSDIBXUGMOMD-GOSISDBHSA-N
Compound name
ethyl (2S)-3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

371.2209 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.228176 194.5
[M+Na]+ 394.210118 200.1
[M-H]- 370.213624 196.1
[M+NH4]+ 389.254723 206.8
[M+K]+ 410.184058 196.4
[M+H-H2O]+ 354.218160 186.3
[M+HCOO]- 416.219101 212.0
[M+CH3COO]- 430.234751 221.4
[M+Na-2H]- 392.195566 194.7
[M]+ 371.22035142 200.2
[M]- 371.22144858 200.2
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

No patent data available for this compound.