PubChemLite - Nsc631676 (C29H33N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)CC/C(=N\NC(=O)C2=CC3=CC=CC=C3C=C2O)/CC(=O)C(C)(C)C)C

InChI

InChI=1S/C29H33N3O4/c1-18-10-11-22(14-19(18)2)30-27(35)13-12-23(17-26(34)29(3,4)5)31-32-28(36)24-15-20-8-6-7-9-21(20)16-25(24)33/h6-11,14-16,33H,12-13,17H2,1-5H3,(H,30,35)(H,32,36)/b31-23+

InChIKey

JEBAKYHJTPHXFK-UQRQXUALSA-N

Compound name

N-[(E)-[1-(3,4-dimethylanilino)-7,7-dimethyl-1,6-dioxooctan-4-ylidene]amino]-3-hydroxynaphthalene-2-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]+	488.25438	221.5
[M+Na]+	510.23632	223.5
[M-H]-	486.23982	227.9
[M+NH4]+	505.28092	228.5
[M+K]+	526.21026	220.1
[M+H-H2O]+	470.24436	211.8
[M+HCOO]-	532.24530	239.2
[M+CH3COO]-	546.26095	251.2
[M+Na-2H]-	508.22177	220.4
[M]+	487.24655	223.5
[M]-	487.24765	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.25438

221.5

[M+Na]+

510.23632

223.5

[M-H]-

486.23982

227.9

[M+NH4]+

505.28092

228.5

[M+K]+

526.21026

220.1

[M+H-H2O]+

470.24436

211.8

[M+HCOO]-

532.24530

239.2

[M+CH3COO]-

546.26095

251.2

[M+Na-2H]-

508.22177

220.4

[M]+

487.24655

223.5

[M]-

487.24765

223.5

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

Nsc631676

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe