PubChemLite - 102367-50-0 (C29H38N4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1/C=C/2\COCC3C2=NN(C3SC4=CC=CC=C4C)CCCN5CCN(CC5)C

InChI

InChI=1S/C29H38N4OS/c1-22-9-4-6-11-24(22)19-25-20-34-21-26-28(25)30-33(14-8-13-32-17-15-31(3)16-18-32)29(26)35-27-12-7-5-10-23(27)2/h4-7,9-12,19,26,29H,8,13-18,20-21H2,1-3H3/b25-19+

InChIKey

HHQBUGVHURODIF-NCELDCMTSA-N

Compound name

(7Z)-7-[(2-methylphenyl)methylidene]-3-(2-methylphenyl)sulfanyl-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4-dihydro-3H-pyrano[4,3-c]pyrazole

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]+	491.28392	225.0
[M+Na]+	513.26586	229.4
[M-H]-	489.26936	231.9
[M+NH4]+	508.31046	228.5
[M+K]+	529.23980	221.3
[M+H-H2O]+	473.27390	212.4
[M+HCOO]-	535.27484	228.5
[M+CH3COO]-	549.29049	229.6
[M+Na-2H]-	511.25131	217.1
[M]+	490.27609	222.6
[M]-	490.27719	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.28392

225.0

[M+Na]+

513.26586

229.4

[M-H]-

489.26936

231.9

[M+NH4]+

508.31046

228.5

[M+K]+

529.23980

221.3

[M+H-H2O]+

473.27390

212.4

[M+HCOO]-

535.27484

228.5

[M+CH3COO]-

549.29049

229.6

[M+Na-2H]-

511.25131

217.1

[M]+

490.27609

222.6

[M]-

490.27719

222.6

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

102367-50-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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