PubChemLite - 618410-36-9 (C25H27N7O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)C(=O)NCCN5CCOCC5

InChI

InChI=1S/C25H27N7O3/c1-17-4-3-8-31-22(17)29-23-20(25(31)34)14-19(21(26)32(23)16-18-5-2-6-27-15-18)24(33)28-7-9-30-10-12-35-13-11-30/h2-6,8,14-15,26H,7,9-13,16H2,1H3,(H,28,33)

InChIKey

SUJXYFPBVPQZKX-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

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]+	474.22481	218.4
[M+Na]+	496.20675	225.5
[M-H]-	472.21025	223.4
[M+NH4]+	491.25135	218.6
[M+K]+	512.18069	217.9
[M+H-H2O]+	456.21479	203.3
[M+HCOO]-	518.21573	230.2
[M+CH3COO]-	532.23138	223.7
[M+Na-2H]-	494.19220	223.2
[M]+	473.21698	218.1
[M]-	473.21808	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.22481

218.4

[M+Na]+

496.20675

225.5

[M-H]-

472.21025

223.4

[M+NH4]+

491.25135

218.6

[M+K]+

512.18069

217.9

[M+H-H2O]+

456.21479

203.3

[M+HCOO]-

518.21573

230.2

[M+CH3COO]-

532.23138

223.7

[M+Na-2H]-

494.19220

223.2

[M]+

473.21698

218.1

[M]-

473.21808

218.1

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

618410-36-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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