PubChemLite - 9-isopropyl-n-methoxy-7-[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1h-purin-7-ium-6-imine (C29H46N5O)

Structural Information

Molecular Formula

SMILES

CC(C)[N+]1=CN(C2=C(N=CN=C21)NOC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C29H46N5O/c1-22(2)12-9-13-24(5)14-10-15-25(6)16-11-17-26(7)18-19-33-21-34(23(3)4)29-27(33)28(32-35-8)30-20-31-29/h12,14,16,18,20-21,23H,9-11,13,15,17,19H2,1-8H3,(H,30,31,32)/q+1/b24-14+,25-16+,26-18+

InChIKey

VNFRFJCFULQLDJ-HLXOCUMZSA-N

Compound name

N-methoxy-9-propan-2-yl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine

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]+	481.37752	230.4
[M+Na]+	503.35946	233.0
[M-H]-	479.36296	228.7
[M+NH4]+	498.40406	235.5
[M+K]+	519.33340	220.4
[M+H-H2O]+	463.36750	222.3
[M+HCOO]-	525.36844	241.8
[M+CH3COO]-	539.38409	239.3
[M+Na-2H]-	501.34491	225.6
[M]+	480.36969	234.5
[M]-	480.37079	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.37752

230.4

[M+Na]+

503.35946

233.0

[M-H]-

479.36296

228.7

[M+NH4]+

498.40406

235.5

[M+K]+

519.33340

220.4

[M+H-H2O]+

463.36750

222.3

[M+HCOO]-

525.36844

241.8

[M+CH3COO]-

539.38409

239.3

[M+Na-2H]-

501.34491

225.6

[M]+

480.36969

234.5

[M]-

480.37079

234.5

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

9-isopropyl-n-methoxy-7-[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1h-purin-7-ium-6-imine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe