PubChemLite - 510761-08-7 (C24H23N5O3)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CN2C3=C(C=C(C2=N)C(=O)NCC4=CC=CC=C4)C(=O)N5C=CC=CC5=N3

InChI

InChI=1S/C24H23N5O3/c25-21-18(23(30)26-14-16-7-2-1-3-8-16)13-19-22(29(21)15-17-9-6-12-32-17)27-20-10-4-5-11-28(20)24(19)31/h1-5,7-8,10-11,13,17,25H,6,9,12,14-15H2,(H,26,30)

InChIKey

RPBCPSYFNQCJEU-UHFFFAOYSA-N

Compound name

N-benzyl-6-imino-2-oxo-7-(oxolan-2-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]+	430.18736	201.4
[M+Na]+	452.16930	209.1
[M-H]-	428.17280	210.0
[M+NH4]+	447.21390	208.1
[M+K]+	468.14324	202.7
[M+H-H2O]+	412.17734	189.3
[M+HCOO]-	474.17828	219.1
[M+CH3COO]-	488.19393	209.7
[M+Na-2H]-	450.15475	205.5
[M]+	429.17953	202.1
[M]-	429.18063	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.18736

201.4

[M+Na]+

452.16930

209.1

[M-H]-

428.17280

210.0

[M+NH4]+

447.21390

208.1

[M+K]+

468.14324

202.7

[M+H-H2O]+

412.17734

189.3

[M+HCOO]-

474.17828

219.1

[M+CH3COO]-

488.19393

209.7

[M+Na-2H]-

450.15475

205.5

[M]+

429.17953

202.1

[M]-

429.18063

202.1

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

510761-08-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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