PubChemLite - Nsc623768 (C27H20N4O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)N2C(=O)/C(=N\NC(=O)C3=CC=CC=C3O)/C(C(=O)C2=O)C4=NC5=CC=CC=C5O4

InChI

InChI=1S/C27H20N4O6/c1-14-11-12-15(2)18(13-14)31-26(35)22(29-30-24(34)16-7-3-5-9-19(16)32)21(23(33)27(31)36)25-28-17-8-4-6-10-20(17)37-25/h3-13,21,32H,1-2H3,(H,30,34)/b29-22-

InChIKey

QMLXIABJHHORSX-IADYIPOJSA-N

Compound name

N-[(Z)-[4-(1,3-benzoxazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-hydroxybenzamide

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]+	497.14556	219.9
[M+Na]+	519.12750	228.2
[M-H]-	495.13100	233.0
[M+NH4]+	514.17210	224.2
[M+K]+	535.10144	223.8
[M+H-H2O]+	479.13554	207.9
[M+HCOO]-	541.13648	238.5
[M+CH3COO]-	555.15213	228.1
[M+Na-2H]-	517.11295	218.6
[M]+	496.13773	222.7
[M]-	496.13883	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.14556

219.9

[M+Na]+

519.12750

228.2

[M-H]-

495.13100

233.0

[M+NH4]+

514.17210

224.2

[M+K]+

535.10144

223.8

[M+H-H2O]+

479.13554

207.9

[M+HCOO]-

541.13648

238.5

[M+CH3COO]-

555.15213

228.1

[M+Na-2H]-

517.11295

218.6

[M]+

496.13773

222.7

[M]-

496.13883

222.7

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

Nsc623768

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe