PubChemLite - 108445-48-3 (C25H24N4O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)NC2=CN(C3=C(C=CC4=CC=CC=C43)C5N2C=NC=C5)O)C

InChI

InChI=1S/C25H24N4O/c1-16-12-17(2)24(18(3)13-16)27-23-14-29(30)25-20-7-5-4-6-19(20)8-9-21(25)22-10-11-26-15-28(22)23/h4-15,22,27,30H,1-3H3

InChIKey

GVZPIHLIRYTZAR-UHFFFAOYSA-N

Compound name

10-hydroxy-N-(2,4,6-trimethylphenyl)-5,7,10-triazatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),3,5,8,12,14,16,18-octaen-8-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]+	397.20228	203.8
[M+Na]+	419.18422	213.1
[M-H]-	395.18772	209.7
[M+NH4]+	414.22882	213.1
[M+K]+	435.15816	209.2
[M+H-H2O]+	379.19226	193.1
[M+HCOO]-	441.19320	217.3
[M+CH3COO]-	455.20885	211.7
[M+Na-2H]-	417.16967	208.3
[M]+	396.19445	201.6
[M]-	396.19555	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.20228

203.8

[M+Na]+

419.18422

213.1

[M-H]-

395.18772

209.7

[M+NH4]+

414.22882

213.1

[M+K]+

435.15816

209.2

[M+H-H2O]+

379.19226

193.1

[M+HCOO]-

441.19320

217.3

[M+CH3COO]-

455.20885

211.7

[M+Na-2H]-

417.16967

208.3

[M]+

396.19445

201.6

[M]-

396.19555

201.6

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

108445-48-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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