PubChemLite - Schembl26970553 (C33H32N6O)

Structural Information

Molecular Formula

SMILES

CC1=C(N=CC=C1)C2=CN=C(C=C2)C3=C4C=C(C=NC4=NN3)C5=CC6=C(CC[C@@H](CC6)N7C8CC7COC8)C=C5

InChI

InChI=1S/C33H32N6O/c1-20-3-2-12-34-31(20)24-8-11-30(35-16-24)32-29-14-25(17-36-33(29)38-37-32)23-5-4-21-6-9-26(10-7-22(21)13-23)39-27-15-28(39)19-40-18-27/h2-5,8,11-14,16-17,26-28H,6-7,9-10,15,18-19H2,1H3,(H,36,37,38)/t26-,27?,28?/m0/s1

InChIKey

IANIKXYKEWAAKX-XWYKLZMASA-N

Compound name

6-[(7S)-3-[3-[5-(3-methylpyridin-2-yl)pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane

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]+	529.27101	231.5
[M+Na]+	551.25295	238.5
[M-H]-	527.25645	239.6
[M+NH4]+	546.29755	226.4
[M+K]+	567.22689	233.6
[M+H-H2O]+	511.26099	211.7
[M+HCOO]-	573.26193	235.3
[M+CH3COO]-	587.27758	234.7
[M+Na-2H]-	549.23840	229.3
[M]+	528.26318	233.6
[M]-	528.26428	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.27101

231.5

[M+Na]+

551.25295

238.5

[M-H]-

527.25645

239.6

[M+NH4]+

546.29755

226.4

[M+K]+

567.22689

233.6

[M+H-H2O]+

511.26099

211.7

[M+HCOO]-

573.26193

235.3

[M+CH3COO]-

587.27758

234.7

[M+Na-2H]-

549.23840

229.3

[M]+

528.26318

233.6

[M]-

528.26428

233.6

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

Schembl26970553

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe