PubChemLite - Nsc658495 (C25H19N3O7)

Structural Information

Molecular Formula

SMILES

CC(=O)N=C1N(/C(=C\C2=CC=C(C=C2)OC(=O)C)/C(=O)N1/C=C\3/C(=O)C4=CC=CC=C4OC3=O)C

InChI

InChI=1S/C25H19N3O7/c1-14(29)26-25-27(3)20(12-16-8-10-17(11-9-16)34-15(2)30)23(32)28(25)13-19-22(31)18-6-4-5-7-21(18)35-24(19)33/h4-13H,1-3H3/b19-13-,20-12-,26-25?

InChIKey

SIFWQOSFAYNWCR-YTCVKNLFSA-N

Compound name

[4-[(Z)-[2-acetylimino-1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-3-methyl-5-oxoimidazolidin-4-ylidene]methyl]phenyl] acetate

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]+	474.12958	210.3
[M+Na]+	496.11152	217.7
[M-H]-	472.11502	220.6
[M+NH4]+	491.15612	216.8
[M+K]+	512.08546	214.1
[M+H-H2O]+	456.11956	200.3
[M+HCOO]-	518.12050	226.2
[M+CH3COO]-	532.13615	241.5
[M+Na-2H]-	494.09697	206.1
[M]+	473.12175	212.9
[M]-	473.12285	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.12958

210.3

[M+Na]+

496.11152

217.7

[M-H]-

472.11502

220.6

[M+NH4]+

491.15612

216.8

[M+K]+

512.08546

214.1

[M+H-H2O]+

456.11956

200.3

[M+HCOO]-

518.12050

226.2

[M+CH3COO]-

532.13615

241.5

[M+Na-2H]-

494.09697

206.1

[M]+

473.12175

212.9

[M]-

473.12285

212.9

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

Nsc658495

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe