PubChemLite - 870075-87-9 (C29H33N3O)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C#N)C#N)C=C(O1)/C=C/C2=CC3=C4C(=C2)C(CCN4CCC3(C)C)(C)C

InChI

InChI=1S/C29H33N3O/c1-19(2)26-16-21(22(17-30)18-31)15-23(33-26)8-7-20-13-24-27-25(14-20)29(5,6)10-12-32(27)11-9-28(24,3)4/h7-8,13-16,19H,9-12H2,1-6H3/b8-7+

InChIKey

UOOBIWAELCOCHK-BQYQJAHWSA-N

Compound name

2-[2-propan-2-yl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile

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]+	440.26964	207.2
[M+Na]+	462.25158	218.0
[M-H]-	438.25508	210.7
[M+NH4]+	457.29618	215.9
[M+K]+	478.22552	204.8
[M+H-H2O]+	422.25962	190.4
[M+HCOO]-	484.26056	209.7
[M+CH3COO]-	498.27621	210.5
[M+Na-2H]-	460.23703	204.1
[M]+	439.26181	198.1
[M]-	439.26291	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.26964

207.2

[M+Na]+

462.25158

218.0

[M-H]-

438.25508

210.7

[M+NH4]+

457.29618

215.9

[M+K]+

478.22552

204.8

[M+H-H2O]+

422.25962

190.4

[M+HCOO]-

484.26056

209.7

[M+CH3COO]-

498.27621

210.5

[M+Na-2H]-

460.23703

204.1

[M]+

439.26181

198.1

[M]-

439.26291

198.1

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

870075-87-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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