PubChemLite - 33718-79-5 (C33H29N2O2)

Structural Information

Molecular Formula

SMILES

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)C)C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)C

InChI

InChI=1S/C33H29N2O2/c1-4-23(19-32-34(2)28-21-26(15-17-30(28)36-32)24-11-7-5-8-12-24)20-33-35(3)29-22-27(16-18-31(29)37-33)25-13-9-6-10-14-25/h5-22H,4H2,1-3H3/q+1

InChIKey

VQMAXSUPXLTRHK-UHFFFAOYSA-N

Compound name

3-methyl-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole

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]+	486.23018	230.6
[M+Na]+	508.21212	238.4
[M-H]-	484.21562	244.3
[M+NH4]+	503.25672	237.1
[M+K]+	524.18606	226.0
[M+H-H2O]+	468.22016	221.8
[M+HCOO]-	530.22110	245.8
[M+CH3COO]-	544.23675	238.1
[M+Na-2H]-	506.19757	228.6
[M]+	485.22235	233.0
[M]-	485.22345	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.23018

230.6

[M+Na]+

508.21212

238.4

[M-H]-

484.21562

244.3

[M+NH4]+

503.25672

237.1

[M+K]+

524.18606

226.0

[M+H-H2O]+

468.22016

221.8

[M+HCOO]-

530.22110

245.8

[M+CH3COO]-

544.23675

238.1

[M+Na-2H]-

506.19757

228.6

[M]+

485.22235

233.0

[M]-

485.22345

233.0

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

33718-79-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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