PubChemLite - 444065-11-6 (C41H57N5O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN(CC(=O)OCC)C(=O)OC1=C(C(=C2N1NC(=N2)C3=CC=C(C=C3)C(C)(C)C)C(=O)OC4C(CC(CC4C(C)(C)C)C)C(C)(C)C)C#N

InChI

InChI=1S/C41H57N5O8/c1-13-51-30(47)22-45(23-31(48)52-14-2)38(50)54-36-27(21-42)32(35-43-34(44-46(35)36)25-15-17-26(18-16-25)39(4,5)6)37(49)53-33-28(40(7,8)9)19-24(3)20-29(33)41(10,11)12/h15-18,24,28-29,33H,13-14,19-20,22-23H2,1-12H3,(H,43,44)

InChIKey

BSFARPZVGXSFEA-UHFFFAOYSA-N

Compound name

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-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]+	748.42798	258.7
[M+Na]+	770.40992	261.9
[M+NH4]+	765.45452	254.0
[M+K]+	786.38386	270.2
[M-H]-	746.41342	249.9
[M+Na-2H]-	768.39537	276.2
[M]+	747.42015	255.3
[M]-	747.42125	255.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.42798

258.7

[M+Na]+

770.40992

261.9

[M+NH4]+

765.45452

254.0

[M+K]+

786.38386

270.2

[M-H]-

746.41342

249.9

[M+Na-2H]-

768.39537

276.2

[M]+

747.42015

255.3

[M]-

747.42125

255.3

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

444065-11-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe