PubChemLite - 88761-85-7 (C42H40N2O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC=CC=C3O)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NC6=CC=CC=C6O)O)O)C(C)C)O)O

InChI

InChI=1S/C42H40N2O8/c1-19(2)31-23-15-21(5)33(39(49)35(23)25(37(47)41(31)51)17-43-27-11-7-9-13-29(27)45)34-22(6)16-24-32(20(3)4)42(52)38(48)26(36(24)40(34)50)18-44-28-12-8-10-14-30(28)46/h7-20,45-52H,1-6H3

InChIKey

BNKCDINDHUDPHA-UHFFFAOYSA-N

Compound name

8-[(2-hydroxyphenyl)iminomethyl]-3-methyl-5-propan-2-yl-2-[1,6,7-trihydroxy-8-[(2-hydroxyphenyl)iminomethyl]-3-methyl-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]+	701.28572	256.5
[M+Na]+	723.26766	269.3
[M-H]-	699.27116	259.7
[M+NH4]+	718.31226	262.8
[M+K]+	739.24160	256.1
[M+H-H2O]+	683.27570	241.2
[M+HCOO]-	745.27664	264.1
[M+CH3COO]-	759.29229	288.5
[M+Na-2H]-	721.25311	284.3
[M]+	700.27789	292.6
[M]-	700.27899	292.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.28572

256.5

[M+Na]+

723.26766

269.3

[M-H]-

699.27116

259.7

[M+NH4]+

718.31226

262.8

[M+K]+

739.24160

256.1

[M+H-H2O]+

683.27570

241.2

[M+HCOO]-

745.27664

264.1

[M+CH3COO]-

759.29229

288.5

[M+Na-2H]-

721.25311

284.3

[M]+

700.27789

292.6

[M]-

700.27899

292.6

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

88761-85-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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