577694-53-2 (C21H23N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC=C)C(=O)N4CCCCC4

InChI

InChI=1S/C21H23N5O2/c1-3-9-25-17(22)15(20(27)24-10-5-4-6-11-24)13-16-19(25)23-18-14(2)8-7-12-26(18)21(16)28/h3,7-8,12-13,22H,1,4-6,9-11H2,2H3

InChIKey

KVCBFKODLQEEGC-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-5-(piperidine-1-carbonyl)-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-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]+	378.192456	194.3
[M+Na]+	400.174398	203.5
[M-H]-	376.177904	197.4
[M+NH4]+	395.219003	202.4
[M+K]+	416.148338	195.2
[M+H-H2O]+	360.182440	182.3
[M+HCOO]-	422.183381	208.0
[M+CH3COO]-	436.199031	202.3
[M+Na-2H]-	398.159846	197.7
[M]+	377.18463142	193.1
[M]-	377.18572858	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.192456

194.3

[M+Na]+

400.174398

203.5

[M-H]-

376.177904

197.4

[M+NH4]+

395.219003

202.4

[M+K]+

416.148338

195.2

[M+H-H2O]+

360.182440

182.3

[M+HCOO]-

422.183381

208.0

[M+CH3COO]-

436.199031

202.3

[M+Na-2H]-

398.159846

197.7

[M]+

377.18463142

193.1

[M]-

377.18572858

193.1

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

577694-53-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe