PubChemLite - 98051-81-1 (C34H24N2O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C(=CC2=C1)NC(=O)C3=CC=CC=C3SSC4=CC=CC=C4C(=O)NC5=CC6=CC=CC=C6C=C5O)O

InChI

InChI=1S/C34H24N2O4S2/c37-29-19-23-11-3-1-9-21(23)17-27(29)35-33(39)25-13-5-7-15-31(25)41-42-32-16-8-6-14-26(32)34(40)36-28-18-22-10-2-4-12-24(22)20-30(28)38/h1-20,37-38H,(H,35,39)(H,36,40)

InChIKey

XNYMKGXYUZSUNB-UHFFFAOYSA-N

Compound name

N-(3-hydroxynaphthalen-2-yl)-2-[[2-[(3-hydroxynaphthalen-2-yl)carbamoyl]phenyl]disulfanyl]benzamide

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]+	589.12502	229.0
[M+Na]+	611.10696	233.8
[M-H]-	587.11046	238.4
[M+NH4]+	606.15156	231.6
[M+K]+	627.08090	225.4
[M+H-H2O]+	571.11500	218.5
[M+HCOO]-	633.11594	237.5
[M+CH3COO]-	647.13159	233.7
[M+Na-2H]-	609.09241	233.9
[M]+	588.11719	231.7
[M]-	588.11829	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.12502

229.0

[M+Na]+

611.10696

233.8

[M-H]-

587.11046

238.4

[M+NH4]+

606.15156

231.6

[M+K]+

627.08090

225.4

[M+H-H2O]+

571.11500

218.5

[M+HCOO]-

633.11594

237.5

[M+CH3COO]-

647.13159

233.7

[M+Na-2H]-

609.09241

233.9

[M]+

588.11719

231.7

[M]-

588.11829

231.7

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

98051-81-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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