PubChemLite - 2397-01-5 (C36H34N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)C5=NC6=C(O5)C=CC(=C6)C(C)(C)C

InChI

InChI=1S/C36H34N2O2/c1-35(2,3)27-17-19-31-29(21-27)37-33(39-31)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)34-38-30-22-28(36(4,5)6)18-20-32(30)40-34/h7-22H,1-6H3/b8-7+

InChIKey

PSVDQOKAQPGOLT-BQYQJAHWSA-N

Compound name

5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]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]+	527.26928	239.4
[M+Na]+	549.25122	249.3
[M-H]-	525.25472	254.0
[M+NH4]+	544.29582	245.4
[M+K]+	565.22516	243.2
[M+H-H2O]+	509.25926	229.1
[M+HCOO]-	571.26020	254.4
[M+CH3COO]-	585.27585	247.7
[M+Na-2H]-	547.23667	239.1
[M]+	526.26145	246.9
[M]-	526.26255	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.26928

239.4

[M+Na]+

549.25122

249.3

[M-H]-

525.25472

254.0

[M+NH4]+

544.29582

245.4

[M+K]+

565.22516

243.2

[M+H-H2O]+

509.25926

229.1

[M+HCOO]-

571.26020

254.4

[M+CH3COO]-

585.27585

247.7

[M+Na-2H]-

547.23667

239.1

[M]+

526.26145

246.9

[M]-

526.26255

246.9

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

2397-01-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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