PubChemLite - 2-[[2-hydroxy-5-[(e)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(e)-2-(5-methyltetrazol-1-yl)vinyl]phenol (C26H23N9O3)

Structural Information

Molecular Formula

SMILES

CC1=NN=NN1/C=C/C2=CC(=C(C=C2)O)C(C3=CC=C(C=C3)O)C4=C(C=CC(=C4)/C=N/N5C(=NN=N5)C)O

InChI

InChI=1S/C26H23N9O3/c1-16-28-30-32-34(16)12-11-18-3-9-24(37)22(13-18)26(20-5-7-21(36)8-6-20)23-14-19(4-10-25(23)38)15-27-35-17(2)29-31-33-35/h3-15,26,36-38H,1-2H3/b12-11+,27-15+

InChIKey

RCQSZILKKVZWEQ-IESDDESDSA-N

Compound name

2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]phenol

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]+	510.19966	219.3
[M+Na]+	532.18160	228.3
[M-H]-	508.18510	225.9
[M+NH4]+	527.22620	216.6
[M+K]+	548.15554	218.3
[M+H-H2O]+	492.18964	205.8
[M+HCOO]-	554.19058	232.7
[M+CH3COO]-	568.20623	224.8
[M+Na-2H]-	530.16705	217.3
[M]+	509.19183	221.7
[M]-	509.19293	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.19966

219.3

[M+Na]+

532.18160

228.3

[M-H]-

508.18510

225.9

[M+NH4]+

527.22620

216.6

[M+K]+

548.15554

218.3

[M+H-H2O]+

492.18964

205.8

[M+HCOO]-

554.19058

232.7

[M+CH3COO]-

568.20623

224.8

[M+Na-2H]-

530.16705

217.3

[M]+

509.19183

221.7

[M]-

509.19293

221.7

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

2-[[2-hydroxy-5-[(e)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(e)-2-(5-methyltetrazol-1-yl)vinyl]phenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe