PubChemLite - Epostatin (C23H33N3O5)

Structural Information

Molecular Formula

SMILES

CCCCCCC1CNC2C=C/C(=C/C=C/C(=O)N[C@@H](CCC(=O)N)C(=O)O)/C23C1O3

InChI

InChI=1S/C23H33N3O5/c1-2-3-4-5-7-15-14-25-18-12-10-16(23(18)21(15)31-23)8-6-9-20(28)26-17(22(29)30)11-13-19(24)27/h6,8-10,12,15,17-18,21,25H,2-5,7,11,13-14H2,1H3,(H2,24,27)(H,26,28)(H,29,30)/b9-6+,16-8-/t15?,17-,18?,21?,23?/m0/s1

InChIKey

GUSMHFARJHQRFN-RFRNJRKISA-N

Compound name

(2S)-5-amino-2-[[(E,4Z)-4-(4-hexyl-2-oxa-6-azatricyclo[5.3.0.01,3]dec-8-en-10-ylidene)but-2-enoyl]amino]-5-oxopentanoic acid

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]+	432.24931	202.1
[M+Na]+	454.23125	204.5
[M-H]-	430.23475	202.7
[M+NH4]+	449.27585	207.3
[M+K]+	470.20519	198.9
[M+H-H2O]+	414.23929	196.5
[M+HCOO]-	476.24023	211.9
[M+CH3COO]-	490.25588	231.1
[M+Na-2H]-	452.21670	198.8
[M]+	431.24148	203.7
[M]-	431.24258	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.24931

202.1

[M+Na]+

454.23125

204.5

[M-H]-

430.23475

202.7

[M+NH4]+

449.27585

207.3

[M+K]+

470.20519

198.9

[M+H-H2O]+

414.23929

196.5

[M+HCOO]-

476.24023

211.9

[M+CH3COO]-

490.25588

231.1

[M+Na-2H]-

452.21670

198.8

[M]+

431.24148

203.7

[M]-

431.24258

203.7

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

Epostatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe