PubChemLite - Eurystatin a (C23H38N4O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)C(=O)N[C@H](C(=O)NCCC[C@@H](C(=O)N1)NC(=O)/C=C/CCC(C)C)CC(C)C

InChI

InChI=1S/C23H38N4O5/c1-14(2)9-6-7-11-19(28)26-17-10-8-12-24-21(30)18(13-15(3)4)27-23(32)20(29)16(5)25-22(17)31/h7,11,14-18H,6,8-10,12-13H2,1-5H3,(H,24,30)(H,25,31)(H,26,28)(H,27,32)/b11-7+/t16-,17-,18-/m0/s1

InChIKey

LUORGXVDSLVJSV-FTDILOGSSA-N

Compound name

(E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide

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]+	451.29148	211.4
[M+Na]+	473.27342	212.7
[M-H]-	449.27692	204.2
[M+NH4]+	468.31802	211.5
[M+K]+	489.24736	207.8
[M+H-H2O]+	433.28146	206.8
[M+HCOO]-	495.28240	215.8
[M+CH3COO]-	509.29805	226.9
[M+Na-2H]-	471.25887	200.6
[M]+	450.28365	201.5
[M]-	450.28475	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.29148

211.4

[M+Na]+

473.27342

212.7

[M-H]-

449.27692

204.2

[M+NH4]+

468.31802

211.5

[M+K]+

489.24736

207.8

[M+H-H2O]+

433.28146

206.8

[M+HCOO]-

495.28240

215.8

[M+CH3COO]-

509.29805

226.9

[M+Na-2H]-

471.25887

200.6

[M]+

450.28365

201.5

[M]-

450.28475

201.5

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

Eurystatin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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