PubChemLite - Schembl2629208 (C26H27N7O4)

Structural Information

Molecular Formula

SMILES

CCC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN([C@@H](C4)C)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C26H27N7O4/c1-4-20-29-15-33(30-20)24-22-21(19(37-3)13-28-24)18(12-27-22)23(34)26(36)31-10-11-32(16(2)14-31)25(35)17-8-6-5-7-9-17/h5-9,12-13,15-16,27H,4,10-11,14H2,1-3H3/t16-/m1/s1

InChIKey

VXDOPSGNNSQSIN-MRXNPFEDSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

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]+	502.21974	218.9
[M+Na]+	524.20168	225.0
[M-H]-	500.20518	223.9
[M+NH4]+	519.24628	219.1
[M+K]+	540.17562	218.2
[M+H-H2O]+	484.20972	206.2
[M+HCOO]-	546.21066	227.1
[M+CH3COO]-	560.22631	223.8
[M+Na-2H]-	522.18713	212.6
[M]+	501.21191	219.7
[M]-	501.21301	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.21974

218.9

[M+Na]+

524.20168

225.0

[M-H]-

500.20518

223.9

[M+NH4]+

519.24628

219.1

[M+K]+

540.17562

218.2

[M+H-H2O]+

484.20972

206.2

[M+HCOO]-

546.21066

227.1

[M+CH3COO]-

560.22631

223.8

[M+Na-2H]-

522.18713

212.6

[M]+

501.21191

219.7

[M]-

501.21301

219.7

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

Schembl2629208

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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