PubChemLite - 1401033-86-0 (C26H29N7O2)

Structural Information

Molecular Formula

SMILES

CC1CCC(CC1)N2C3=C(C=CN=C3)C4=CN=C(N=C42)NC5=NC6=C(CN(CC6)C(=O)CO)C=C5

InChI

InChI=1S/C26H29N7O2/c1-16-2-5-18(6-3-16)33-22-13-27-10-8-19(22)20-12-28-26(31-25(20)33)30-23-7-4-17-14-32(24(35)15-34)11-9-21(17)29-23/h4,7-8,10,12-13,16,18,34H,2-3,5-6,9,11,14-15H2,1H3,(H,28,29,30,31)

InChIKey

BBUVDDPUURMFOX-UHFFFAOYSA-N

Compound name

2-hydroxy-1-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

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]+	472.24556	216.5
[M+Na]+	494.22750	230.6
[M+NH4]+	489.27210	221.9
[M+K]+	510.20144	224.8
[M-H]-	470.23100	220.7
[M+Na-2H]-	492.21295	221.0
[M]+	471.23773	219.5
[M]-	471.23883	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.24556

216.5

[M+Na]+

494.22750

230.6

[M+NH4]+

489.27210

221.9

[M+K]+

510.20144

224.8

[M-H]-

470.23100

220.7

[M+Na-2H]-

492.21295

221.0

[M]+

471.23773

219.5

[M]-

471.23883

219.5

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

1401033-86-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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