PubChemLite - Chembl234760 (C27H43N5)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=NC2=C1C(=N)N(CN2C)C)/C)/C)/C)C

InChI

InChI=1S/C27H43N5/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)17-18-32-19-29-27-25(32)26(28)30(6)20-31(27)7/h11,13,15,17,19,28H,8-10,12,14,16,18,20H2,1-7H3/b22-13+,23-15+,24-17+,28-26?

InChIKey

NMMSXCBTOOJGBU-DATPJQFLSA-N

Compound name

1,3-dimethyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2H-purin-6-imine

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]+	438.35912	220.4
[M+Na]+	460.34106	223.0
[M-H]-	436.34456	217.7
[M+NH4]+	455.38566	227.6
[M+K]+	476.31500	215.1
[M+H-H2O]+	420.34910	210.4
[M+HCOO]-	482.35004	229.4
[M+CH3COO]-	496.36569	240.1
[M+Na-2H]-	458.32651	211.1
[M]+	437.35129	220.1
[M]-	437.35239	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.35912

220.4

[M+Na]+

460.34106

223.0

[M-H]-

436.34456

217.7

[M+NH4]+

455.38566

227.6

[M+K]+

476.31500

215.1

[M+H-H2O]+

420.34910

210.4

[M+HCOO]-

482.35004

229.4

[M+CH3COO]-

496.36569

240.1

[M+Na-2H]-

458.32651

211.1

[M]+

437.35129

220.1

[M]-

437.35239

220.1

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

Chembl234760

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe