PubChemLite - Schembl1762952 (C27H27N7O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CC(=N5)NC(=O)C)OC

InChI

InChI=1S/C27H27N7O5/c1-16-15-32(11-12-33(16)26(37)18-7-5-4-6-8-18)27(38)24(36)19-13-28-23-22(19)20(39-3)14-29-25(23)34-10-9-21(31-34)30-17(2)35/h4-10,13-14,16,28H,11-12,15H2,1-3H3,(H,30,31,35)/t16-/m1/s1

InChIKey

KAOIISXEYNXTKW-MRXNPFEDSA-N

Compound name

N-[1-[3-[2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]acetamide

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]+	530.21468	221.2
[M+Na]+	552.19662	225.5
[M-H]-	528.20012	227.6
[M+NH4]+	547.24122	221.1
[M+K]+	568.17056	220.3
[M+H-H2O]+	512.20466	209.3
[M+HCOO]-	574.20560	231.0
[M+CH3COO]-	588.22125	225.9
[M+Na-2H]-	550.18207	215.6
[M]+	529.20685	221.6
[M]-	529.20795	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.21468

221.2

[M+Na]+

552.19662

225.5

[M-H]-

528.20012

227.6

[M+NH4]+

547.24122

221.1

[M+K]+

568.17056

220.3

[M+H-H2O]+

512.20466

209.3

[M+HCOO]-

574.20560

231.0

[M+CH3COO]-

588.22125

225.9

[M+Na-2H]-

550.18207

215.6

[M]+

529.20685

221.6

[M]-

529.20795

221.6

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

Schembl1762952

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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