PubChemLite - (2z)-5-(hydroxymethyl)-8-methyl-2-[4-(6-methyl-1,3-benzothiazol-4-yl)-2-phenyl-phenyl]imino-n-(p-tolyl)pyrano[2,3-c]pyridine-3-carboxamide (C38H30N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C(=NC=C3CO)C)OC2=NC4=C(C=C(C=C4)C5=C6C(=CC(=C5)C)SC=N6)C7=CC=CC=C7

InChI

InChI=1S/C38H30N4O3S/c1-22-9-12-28(13-10-22)41-37(44)32-18-31-27(20-43)19-39-24(3)36(31)45-38(32)42-33-14-11-26(17-29(33)25-7-5-4-6-8-25)30-15-23(2)16-34-35(30)40-21-46-34/h4-19,21,43H,20H2,1-3H3,(H,41,44)

InChIKey

MDRGFDUKAFGXDS-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)-8-methyl-2-[4-(6-methyl-1,3-benzothiazol-4-yl)-2-phenylphenyl]imino-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-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]+	623.21114	253.9
[M+Na]+	645.19308	262.5
[M-H]-	621.19658	269.6
[M+NH4]+	640.23768	254.6
[M+K]+	661.16702	254.8
[M+H-H2O]+	605.20112	240.5
[M+HCOO]-	667.20206	267.8
[M+CH3COO]-	681.21771	259.6
[M+Na-2H]-	643.17853	253.3
[M]+	622.20331	259.9
[M]-	622.20441	259.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.21114

253.9

[M+Na]+

645.19308

262.5

[M-H]-

621.19658

269.6

[M+NH4]+

640.23768

254.6

[M+K]+

661.16702

254.8

[M+H-H2O]+

605.20112

240.5

[M+HCOO]-

667.20206

267.8

[M+CH3COO]-

681.21771

259.6

[M+Na-2H]-

643.17853

253.3

[M]+

622.20331

259.9

[M]-

622.20441

259.9

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

(2z)-5-(hydroxymethyl)-8-methyl-2-[4-(6-methyl-1,3-benzothiazol-4-yl)-2-phenyl-phenyl]imino-n-(p-tolyl)pyrano[2,3-c]pyridine-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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