PubChemLite - Nsc672228 (C40H39N3O)

Structural Information

Molecular Formula

SMILES

CN(C)C1=C2C(=CC=C3C2=C(C=C1)C(C(C34C=CC(=O)C5=C4C=CC=C5N(C)C)C6=CC=CC=C6)C7=CC=CC=C7)N(C)C

InChI

InChI=1S/C40H39N3O/c1-41(2)31-19-13-18-29-37(31)34(44)24-25-40(29)30-21-23-33(43(5)6)38-32(42(3)4)22-20-28(36(30)38)35(26-14-9-7-10-15-26)39(40)27-16-11-8-12-17-27/h7-25,35,39H,1-6H3

InChIKey

GUVWPRTVRQTUFV-UHFFFAOYSA-N

Compound name

6,7,8'-tris(dimethylamino)-1,2-diphenylspiro[1,2-dihydrophenalene-3,4'-naphthalene]-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]+	578.31658	247.1
[M+Na]+	600.29852	250.4
[M-H]-	576.30202	261.2
[M+NH4]+	595.34312	255.0
[M+K]+	616.27246	245.0
[M+H-H2O]+	560.30656	229.8
[M+HCOO]-	622.30750	262.0
[M+CH3COO]-	636.32315	252.1
[M+Na-2H]-	598.28397	246.7
[M]+	577.30875	247.5
[M]-	577.30985	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.31658

247.1

[M+Na]+

600.29852

250.4

[M-H]-

576.30202

261.2

[M+NH4]+

595.34312

255.0

[M+K]+

616.27246

245.0

[M+H-H2O]+

560.30656

229.8

[M+HCOO]-

622.30750

262.0

[M+CH3COO]-

636.32315

252.1

[M+Na-2H]-

598.28397

246.7

[M]+

577.30875

247.5

[M]-

577.30985

247.5

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

Nsc672228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe