624744-67-8 (C40H33BO2)

Structural Information

Molecular Formula

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C4=CC=CC=C4C(=C3C=C2)C5=CC6=CC=CC=C6C=C5)C7=CC8=CC=CC=C8C=C7

InChI

InChI=1S/C40H33BO2/c1-39(2)40(3,4)43-41(42-39)32-21-22-35-36(25-32)38(31-20-18-27-12-6-8-14-29(27)24-31)34-16-10-9-15-33(34)37(35)30-19-17-26-11-5-7-13-28(26)23-30/h5-25H,1-4H3

InChIKey

VHILRXGSEHWEFX-UHFFFAOYSA-N

Compound name

2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

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]+	557.264676	245.5
[M+Na]+	579.246618	256.4
[M-H]-	555.250124	262.4
[M+NH4]+	574.291223	255.5
[M+K]+	595.220558	249.4
[M+H-H2O]+	539.254660	228.6
[M+HCOO]-	601.255601	258.9
[M+CH3COO]-	615.271251	252.9
[M+Na-2H]-	577.232066	245.4
[M]+	556.25685142	248.9
[M]-	556.25794858	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.264676

245.5

[M+Na]+

579.246618

256.4

[M-H]-

555.250124

262.4

[M+NH4]+

574.291223

255.5

[M+K]+

595.220558

249.4

[M+H-H2O]+

539.254660

228.6

[M+HCOO]-

601.255601

258.9

[M+CH3COO]-

615.271251

252.9

[M+Na-2H]-

577.232066

245.4

[M]+

556.25685142

248.9

[M]-

556.25794858

248.9

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

624744-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe