PubChemLite - Chembl335061 (C23H41N5O6)

Structural Information

Molecular Formula

SMILES

CC(C(=O)C(=O)NC)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C

InChI

InChI=1S/C23H41N5O6/c1-13(17(31)20(33)24-8)25-19(32)14(11-16(30)28(9)10)26-21(34)18(23(5,6)7)27-15(29)12-22(2,3)4/h13-14,18H,11-12H2,1-10H3,(H,24,33)(H,25,32)(H,26,34)(H,27,29)/t13?,14-,18+/m0/s1

InChIKey

CDMOBPYZFKSUOJ-VVPPIPSKSA-N

Compound name

(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[4-(methylamino)-3,4-dioxobutan-2-yl]butanediamide

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]+	484.31298	210.5
[M+Na]+	506.29492	228.4
[M-H]-	482.29842	231.2
[M+NH4]+	501.33952	228.2
[M+K]+	522.26886	225.0
[M+H-H2O]+	466.30296	210.5
[M+HCOO]-	528.30390	200.2
[M+CH3COO]-	542.31955	257.3
[M+Na-2H]-	504.28037	207.6
[M]+	483.30515	205.0
[M]-	483.30625	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.31298

210.5

[M+Na]+

506.29492

228.4

[M-H]-

482.29842

231.2

[M+NH4]+

501.33952

228.2

[M+K]+

522.26886

225.0

[M+H-H2O]+

466.30296

210.5

[M+HCOO]-

528.30390

200.2

[M+CH3COO]-

542.31955

257.3

[M+Na-2H]-

504.28037

207.6

[M]+

483.30515

205.0

[M]-

483.30625

205.0

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

Chembl335061

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe