PubChemLite - 2229714-13-8 (C26H38N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)CC[C@@H](C(=O)N)N1CC2=C(C1=O)C=CC(=C2)N3CCN(CC3)C(=O)OC(C)(C)C

InChI

InChI=1S/C26H38N4O6/c1-25(2,3)35-21(31)10-9-20(22(27)32)30-16-17-15-18(7-8-19(17)23(30)33)28-11-13-29(14-12-28)24(34)36-26(4,5)6/h7-8,15,20H,9-14,16H2,1-6H3,(H2,27,32)/t20-/m0/s1

InChIKey

PNBFSDKDKJMONJ-FQEVSTJZSA-N

Compound name

tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-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]+	503.28642	221.2
[M+Na]+	525.26836	222.0
[M-H]-	501.27186	223.1
[M+NH4]+	520.31296	225.7
[M+K]+	541.24230	220.9
[M+H-H2O]+	485.27640	213.1
[M+HCOO]-	547.27734	227.4
[M+CH3COO]-	561.29299	244.8
[M+Na-2H]-	523.25381	216.6
[M]+	502.27859	221.8
[M]-	502.27969	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.28642

221.2

[M+Na]+

525.26836

222.0

[M-H]-

501.27186

223.1

[M+NH4]+

520.31296

225.7

[M+K]+

541.24230

220.9

[M+H-H2O]+

485.27640

213.1

[M+HCOO]-

547.27734

227.4

[M+CH3COO]-

561.29299

244.8

[M+Na-2H]-

523.25381

216.6

[M]+

502.27859

221.8

[M]-

502.27969

221.8

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

2229714-13-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe