PubChemLite - 2736458-30-1 (C26H32N8O)

Structural Information

Molecular Formula

SMILES

CC[C@H](C1=C2CN(C(=O)C2=CC(=N1)N3CCC[C@H]3C)C4=CC=CC(=N4)C5=NN=C6N5[C@H](CC6)C)N

InChI

InChI=1S/C26H32N8O/c1-4-19(27)24-18-14-33(26(35)17(18)13-23(29-24)32-12-6-7-15(32)2)21-9-5-8-20(28-21)25-31-30-22-11-10-16(3)34(22)25/h5,8-9,13,15-16,19H,4,6-7,10-12,14,27H2,1-3H3/t15-,16+,19-/m1/s1

InChIKey

FOLSZCLZVLICGG-JTDSTZFVSA-N

Compound name

4-[(1R)-1-aminopropyl]-2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one

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]+	473.27718	214.8
[M+Na]+	495.25912	221.8
[M-H]-	471.26262	223.0
[M+NH4]+	490.30372	222.1
[M+K]+	511.23306	215.3
[M+H-H2O]+	455.26716	204.1
[M+HCOO]-	517.26810	225.4
[M+CH3COO]-	531.28375	221.2
[M+Na-2H]-	493.24457	202.6
[M]+	472.26935	214.2
[M]-	472.27045	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.27718

214.8

[M+Na]+

495.25912

221.8

[M-H]-

471.26262

223.0

[M+NH4]+

490.30372

222.1

[M+K]+

511.23306

215.3

[M+H-H2O]+

455.26716

204.1

[M+HCOO]-

517.26810

225.4

[M+CH3COO]-

531.28375

221.2

[M+Na-2H]-

493.24457

202.6

[M]+

472.26935

214.2

[M]-

472.27045

214.2

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

2736458-30-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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