PubChemLite - 135101-49-4 (C32H39N5O12)

Structural Information

Molecular Formula

SMILES

CN1C2=C(N=C1N(CCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC)CCOC(=O)C4=CC(=C(C(=C4)OC)OC)OC)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C32H39N5O12/c1-34-24-27(35(2)32(41)36(3)28(24)38)33-31(34)37(10-12-48-29(39)18-14-20(42-4)25(46-8)21(15-18)43-5)11-13-49-30(40)19-16-22(44-6)26(47-9)23(17-19)45-7/h14-17H,10-13H2,1-9H3

InChIKey

FNFKQVXZYYBDCV-UHFFFAOYSA-N

Compound name

2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate

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]+	686.26678	255.5
[M+Na]+	708.24872	262.0
[M-H]-	684.25222	264.4
[M+NH4]+	703.29332	252.1
[M+K]+	724.22266	264.1
[M+H-H2O]+	668.25676	242.5
[M+HCOO]-	730.25770	272.0
[M+CH3COO]-	744.27335	284.4
[M+Na-2H]-	706.23417	250.6
[M]+	685.25895	277.1
[M]-	685.26005	277.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.26678

255.5

[M+Na]+

708.24872

262.0

[M-H]-

684.25222

264.4

[M+NH4]+

703.29332

252.1

[M+K]+

724.22266

264.1

[M+H-H2O]+

668.25676

242.5

[M+HCOO]-

730.25770

272.0

[M+CH3COO]-

744.27335

284.4

[M+Na-2H]-

706.23417

250.6

[M]+

685.25895

277.1

[M]-

685.26005

277.1

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

135101-49-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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