PubChemLite - Valecobulin (C26H28N6O5S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)N4C=NC=N4)N

InChI

InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1

InChIKey

UKKRUIXIDCWALA-QFIPXVFZSA-N

Compound name

(2S)-2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]butanamide

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]+	537.19148	224.2
[M+Na]+	559.17342	230.1
[M-H]-	535.17692	234.1
[M+NH4]+	554.21802	227.2
[M+K]+	575.14736	226.5
[M+H-H2O]+	519.18146	214.1
[M+HCOO]-	581.18240	238.8
[M+CH3COO]-	595.19805	251.3
[M+Na-2H]-	557.15887	218.2
[M]+	536.18365	232.8
[M]-	536.18475	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.19148

224.2

[M+Na]+

559.17342

230.1

[M-H]-

535.17692

234.1

[M+NH4]+

554.21802

227.2

[M+K]+

575.14736

226.5

[M+H-H2O]+

519.18146

214.1

[M+HCOO]-

581.18240

238.8

[M+CH3COO]-

595.19805

251.3

[M+Na-2H]-

557.15887

218.2

[M]+

536.18365

232.8

[M]-

536.18475

232.8

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

Valecobulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe