PubChemLite - Nsc40262 (C46H48N2O6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NCCC3=CC=CC=C3)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NCCC6=CC=CC=C6)O)O)C(C)C)O)O

InChI

InChI=1S/C46H48N2O6/c1-25(2)35-31-21-27(5)37(43(51)39(31)33(41(49)45(35)53)23-47-19-17-29-13-9-7-10-14-29)38-28(6)22-32-36(26(3)4)46(54)42(50)34(40(32)44(38)52)24-48-20-18-30-15-11-8-12-16-30/h7-16,21-26,49-54H,17-20H2,1-6H3

InChIKey

IOMXQZQZJSROPC-UHFFFAOYSA-N

Compound name

3-methyl-8-(2-phenylethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenylethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol

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]+	725.35854	287.5
[M+Na]+	747.34048	290.5
[M-H]-	723.34398	296.1
[M+NH4]+	742.38508	283.3
[M+K]+	763.31442	285.8
[M+H-H2O]+	707.34852	272.8
[M+HCOO]-	769.34946	296.8
[M+CH3COO]-	783.36511	293.9
[M+Na-2H]-	745.32593	278.8
[M]+	724.35071	292.2
[M]-	724.35181	292.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.35854

287.5

[M+Na]+

747.34048

290.5

[M-H]-

723.34398

296.1

[M+NH4]+

742.38508

283.3

[M+K]+

763.31442

285.8

[M+H-H2O]+

707.34852

272.8

[M+HCOO]-

769.34946

296.8

[M+CH3COO]-

783.36511

293.9

[M+Na-2H]-

745.32593

278.8

[M]+

724.35071

292.2

[M]-

724.35181

292.2

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

Nsc40262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe