PubChemLite - 172141-29-6 (C31H31N3O3)

Structural Information

Molecular Formula

SMILES

CCN(CCC(C)C)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)N(N=C5C)C6=CC=CC=C6

InChI

InChI=1S/C31H31N3O3/c1-5-33(18-17-20(2)3)23-15-16-26-27(19-23)36-29-28(21(4)32-34(29)22-11-7-6-8-12-22)31(26)25-14-10-9-13-24(25)30(35)37-31/h6-16,19-20H,5,17-18H2,1-4H3

InChIKey

LECTWQAYSDQHKV-UHFFFAOYSA-N

Compound name

7'-[ethyl(3-methylbutyl)amino]-3'-methyl-1'-phenylspiro[2-benzofuran-3,4'-chromeno[2,3-c]pyrazole]-1-one

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]+	494.24382	224.8
[M+Na]+	516.22576	232.6
[M-H]-	492.22926	236.3
[M+NH4]+	511.27036	235.3
[M+K]+	532.19970	228.4
[M+H-H2O]+	476.23380	214.1
[M+HCOO]-	538.23474	238.4
[M+CH3COO]-	552.25039	232.8
[M+Na-2H]-	514.21121	222.6
[M]+	493.23599	230.3
[M]-	493.23709	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.24382

224.8

[M+Na]+

516.22576

232.6

[M-H]-

492.22926

236.3

[M+NH4]+

511.27036

235.3

[M+K]+

532.19970

228.4

[M+H-H2O]+

476.23380

214.1

[M+HCOO]-

538.23474

238.4

[M+CH3COO]-

552.25039

232.8

[M+Na-2H]-

514.21121

222.6

[M]+

493.23599

230.3

[M]-

493.23709

230.3

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

172141-29-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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