PubChemLite - 76181-28-7 (C32H29N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C(CC(=N2)C3=CC=C(C=C3)OC)C4=C(NC5=CC=CC=C54)C6=CC=C(C=C6)OC

InChI

InChI=1S/C32H29N3O2/c1-21-8-4-7-11-29(21)35-30(20-28(34-35)22-12-16-24(36-2)17-13-22)31-26-9-5-6-10-27(26)33-32(31)23-14-18-25(37-3)19-15-23/h4-19,30,33H,20H2,1-3H3

InChIKey

VBHUSBJAAWJZCX-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(2-methylphenyl)-3,4-dihydropyrazol-3-yl]-1H-indole

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]+	488.23326	221.9
[M+Na]+	510.21520	230.2
[M-H]-	486.21870	234.6
[M+NH4]+	505.25980	228.3
[M+K]+	526.18914	221.0
[M+H-H2O]+	470.22324	209.1
[M+HCOO]-	532.22418	239.2
[M+CH3COO]-	546.23983	229.7
[M+Na-2H]-	508.20065	217.9
[M]+	487.22543	224.1
[M]-	487.22653	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.23326

221.9

[M+Na]+

510.21520

230.2

[M-H]-

486.21870

234.6

[M+NH4]+

505.25980

228.3

[M+K]+

526.18914

221.0

[M+H-H2O]+

470.22324

209.1

[M+HCOO]-

532.22418

239.2

[M+CH3COO]-

546.23983

229.7

[M+Na-2H]-

508.20065

217.9

[M]+

487.22543

224.1

[M]-

487.22653

224.1

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

76181-28-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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