PubChemLite - Schembl6447760 (C28H28FN7O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1C=NN=C(N1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H28FN7O5/c1-28(2,3)41-27(40)36-16-31-32-24(33-36)18-9-10-20(29)21-19(15-30-22(18)21)23(37)26(39)35-13-11-34(12-14-35)25(38)17-7-5-4-6-8-17/h4-10,15-16,30H,11-14H2,1-3H3,(H,32,33)

InChIKey

NTJCWNZFGHZPGI-UHFFFAOYSA-N

Compound name

tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	562.22088	230.3
[M+Na]+	584.20282	233.6
[M-H]-	560.20632	231.6
[M+NH4]+	579.24742	225.0
[M+K]+	600.17676	226.6
[M+H-H2O]+	544.21086	216.7
[M+HCOO]-	606.21180	230.8
[M+CH3COO]-	620.22745	232.1
[M+Na-2H]-	582.18827	226.6
[M]+	561.21305	225.9
[M]-	561.21415	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.22088

230.3

[M+Na]+

584.20282

233.6

[M-H]-

560.20632

231.6

[M+NH4]+

579.24742

225.0

[M+K]+

600.17676

226.6

[M+H-H2O]+

544.21086

216.7

[M+HCOO]-

606.21180

230.8

[M+CH3COO]-

620.22745

232.1

[M+Na-2H]-

582.18827

226.6

[M]+

561.21305

225.9

[M]-

561.21415

225.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6447760

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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