PubChemLite - Nsc641380 (C33H51N3O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)CN(CC1=CC(=CC(=N1)CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C#C)CC(=O)OC(C)(C)C

InChI

InChI=1S/C33H51N3O8/c1-14-23-15-24(17-35(19-26(37)41-30(2,3)4)20-27(38)42-31(5,6)7)34-25(16-23)18-36(21-28(39)43-32(8,9)10)22-29(40)44-33(11,12)13/h1,15-16H,17-22H2,2-13H3

InChIKey

SDNOYRDLSSQQHR-UHFFFAOYSA-N

Compound name

tert-butyl 2-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-ethynylpyridin-2-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

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]+	618.37488	253.7
[M+Na]+	640.35682	266.3
[M-H]-	616.36032	266.3
[M+NH4]+	635.40142	273.4
[M+K]+	656.33076	266.0
[M+H-H2O]+	600.36486	253.2
[M+HCOO]-	662.36580	261.9
[M+CH3COO]-	676.38145	271.7
[M+Na-2H]-	638.34227	247.1
[M]+	617.36705	260.1
[M]-	617.36815	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.37488

253.7

[M+Na]+

640.35682

266.3

[M-H]-

616.36032

266.3

[M+NH4]+

635.40142

273.4

[M+K]+

656.33076

266.0

[M+H-H2O]+

600.36486

253.2

[M+HCOO]-

662.36580

261.9

[M+CH3COO]-

676.38145

271.7

[M+Na-2H]-

638.34227

247.1

[M]+

617.36705

260.1

[M]-

617.36815

260.1

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

Nsc641380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe