PubChemLite - Nsc652732 (C42H40N2O6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC=CC=C3)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NC6=CC=CC=C6)O)O)C(C)C)O)O

InChI

InChI=1S/C42H40N2O6/c1-21(2)31-27-17-23(5)33(39(47)35(27)29(37(45)41(31)49)19-43-25-13-9-7-10-14-25)34-24(6)18-28-32(22(3)4)42(50)38(46)30(36(28)40(34)48)20-44-26-15-11-8-12-16-26/h7-22,45-50H,1-6H3

InChIKey

KTLRJQOAHAQTEQ-UHFFFAOYSA-N

Compound name

3-methyl-8-(phenyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(phenyliminomethyl)-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]+	669.29592	271.9
[M+Na]+	691.27786	277.0
[M-H]-	667.28136	281.5
[M+NH4]+	686.32246	270.2
[M+K]+	707.25180	272.6
[M+H-H2O]+	651.28590	258.1
[M+HCOO]-	713.28684	282.7
[M+CH3COO]-	727.30249	283.6
[M+Na-2H]-	689.26331	265.0
[M]+	668.28809	275.8
[M]-	668.28919	275.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.29592

271.9

[M+Na]+

691.27786

277.0

[M-H]-

667.28136

281.5

[M+NH4]+

686.32246

270.2

[M+K]+

707.25180

272.6

[M+H-H2O]+

651.28590

258.1

[M+HCOO]-

713.28684

282.7

[M+CH3COO]-

727.30249

283.6

[M+Na-2H]-

689.26331

265.0

[M]+

668.28809

275.8

[M]-

668.28919

275.8

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

Nsc652732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe