PubChemLite - Chembl416461 (C21H33N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(CCC3)C(=O)N2C(=O)SC)NC(=O)OC(C)(C)C

InChI

InChI=1S/C21H33N3O5S/c1-12(2)14(22-18(27)29-20(3,4)5)16(25)23-11-8-13-15(23)21(9-7-10-21)17(26)24(13)19(28)30-6/h12-15H,7-11H2,1-6H3,(H,22,27)/t13-,14-,15-/m0/s1

InChIKey

LGNHXRXMDBKLQF-KKUMJFAQSA-N

Compound name

S-methyl (3aS,6aR)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-4-carbothioate

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]+	440.22136	210.4
[M+Na]+	462.20330	209.3
[M-H]-	438.20680	212.4
[M+NH4]+	457.24790	217.1
[M+K]+	478.17724	212.2
[M+H-H2O]+	422.21134	200.5
[M+HCOO]-	484.21228	213.9
[M+CH3COO]-	498.22793	231.0
[M+Na-2H]-	460.18875	202.5
[M]+	439.21353	221.1
[M]-	439.21463	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.22136

210.4

[M+Na]+

462.20330

209.3

[M-H]-

438.20680

212.4

[M+NH4]+

457.24790

217.1

[M+K]+

478.17724

212.2

[M+H-H2O]+

422.21134

200.5

[M+HCOO]-

484.21228

213.9

[M+CH3COO]-

498.22793

231.0

[M+Na-2H]-

460.18875

202.5

[M]+

439.21353

221.1

[M]-

439.21463

221.1

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

Chembl416461

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe