PubChemLite - 1429639-50-8 (C22H29N5O4S)

Structural Information

Molecular Formula

SMILES

CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CS(=O)(=O)C3(C)C)C(=N2)N4CCOC[C@@H]4C

InChI

InChI=1S/C22H29N5O4S/c1-5-23-21(28)24-16-8-6-15(7-9-16)19-25-18-17(13-32(29,30)22(18,3)4)20(26-19)27-10-11-31-12-14(27)2/h6-9,14H,5,10-13H2,1-4H3,(H2,23,24,28)/t14-/m0/s1

InChIKey

IZLPVLBNRGPOHA-AWEZNQCLSA-N

Compound name

1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5H-thieno[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

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]+	460.20131	205.1
[M+Na]+	482.18325	212.6
[M-H]-	458.18675	212.3
[M+NH4]+	477.22785	215.1
[M+K]+	498.15719	208.9
[M+H-H2O]+	442.19129	196.2
[M+HCOO]-	504.19223	215.6
[M+CH3COO]-	518.20788	213.0
[M+Na-2H]-	480.16870	206.3
[M]+	459.19348	207.8
[M]-	459.19458	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.20131

205.1

[M+Na]+

482.18325

212.6

[M-H]-

458.18675

212.3

[M+NH4]+

477.22785

215.1

[M+K]+

498.15719

208.9

[M+H-H2O]+

442.19129

196.2

[M+HCOO]-

504.19223

215.6

[M+CH3COO]-

518.20788

213.0

[M+Na-2H]-

480.16870

206.3

[M]+

459.19348

207.8

[M]-

459.19458

207.8

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

1429639-50-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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