PubChemLite - (5s)-5-(2-amino-2-oxoethyl)-4-oxo-n-[(3-oxo-3,4-dihydro-2h-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide (C22H21N5O5S)

Structural Information

Molecular Formula

SMILES

C1C[C@H](C2=C(C1)SC3=C2C(=O)NC(=N3)C(=O)NCC4=CC5=C(C=C4)OCC(=O)N5)CC(=O)N

InChI

InChI=1S/C22H21N5O5S/c23-15(28)7-11-2-1-3-14-17(11)18-20(30)26-19(27-22(18)33-14)21(31)24-8-10-4-5-13-12(6-10)25-16(29)9-32-13/h4-6,11H,1-3,7-9H2,(H2,23,28)(H,24,31)(H,25,29)(H,26,27,30)/t11-/m0/s1

InChIKey

ITADELAVAWJACR-NSHDSACASA-N

Compound name

(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide

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]+	468.13362	201.7
[M+Na]+	490.11556	207.8
[M-H]-	466.11906	204.4
[M+NH4]+	485.16016	207.3
[M+K]+	506.08950	202.2
[M+H-H2O]+	450.12360	193.7
[M+HCOO]-	512.12454	207.4
[M+CH3COO]-	526.14019	207.6
[M+Na-2H]-	488.10101	203.0
[M]+	467.12579	201.2
[M]-	467.12689	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.13362

201.7

[M+Na]+

490.11556

207.8

[M-H]-

466.11906

204.4

[M+NH4]+

485.16016

207.3

[M+K]+

506.08950

202.2

[M+H-H2O]+

450.12360

193.7

[M+HCOO]-

512.12454

207.4

[M+CH3COO]-

526.14019

207.6

[M+Na-2H]-

488.10101

203.0

[M]+

467.12579

201.2

[M]-

467.12689

201.2

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

(5s)-5-(2-amino-2-oxoethyl)-4-oxo-n-[(3-oxo-3,4-dihydro-2h-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe