PubChemLite - 104810-47-1 (C40H44N6O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=C(C(=CC(=C1)CCC(=O)OCCOC(=O)CCC2=CC(=C(C(=C2)N3N=C4C=CC=CC4=N3)O)C(C)(C)C)N5N=C6C=CC=CC6=N5)O

InChI

InChI=1S/C40H44N6O6/c1-39(2,3)27-21-25(23-33(37(27)49)45-41-29-11-7-8-12-30(29)42-45)15-17-35(47)51-19-20-52-36(48)18-16-26-22-28(40(4,5)6)38(50)34(24-26)46-43-31-13-9-10-14-32(31)44-46/h7-14,21-24,49-50H,15-20H2,1-6H3

InChIKey

WITVVAMVOACPCX-UHFFFAOYSA-N

Compound name

2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

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]+	705.33948	273.7
[M+Na]+	727.32142	278.0
[M-H]-	703.32492	280.4
[M+NH4]+	722.36602	267.6
[M+K]+	743.29536	272.3
[M+H-H2O]+	687.32946	261.3
[M+HCOO]-	749.33040	279.1
[M+CH3COO]-	763.34605	274.5
[M+Na-2H]-	725.30687	270.2
[M]+	704.33165	283.1
[M]-	704.33275	283.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.33948

273.7

[M+Na]+

727.32142

278.0

[M-H]-

703.32492

280.4

[M+NH4]+

722.36602

267.6

[M+K]+

743.29536

272.3

[M+H-H2O]+

687.32946

261.3

[M+HCOO]-

749.33040

279.1

[M+CH3COO]-

763.34605

274.5

[M+Na-2H]-

725.30687

270.2

[M]+

704.33165

283.1

[M]-

704.33275

283.1

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

104810-47-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe