PubChemLite - 6287-78-1 (C34H40N2O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NCCO)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=NCCO)O)O)C(C)C)O)O

InChI

InChI=1S/C34H40N2O8/c1-15(2)23-19-11-17(5)25(31(41)27(19)21(13-35-7-9-37)29(39)33(23)43)26-18(6)12-20-24(16(3)4)34(44)30(40)22(14-36-8-10-38)28(20)32(26)42/h11-16,37-44H,7-10H2,1-6H3

InChIKey

BCYBYJFADLNPHK-UHFFFAOYSA-N

Compound name

8-(2-hydroxyethyliminomethyl)-3-methyl-5-propan-2-yl-2-[1,6,7-trihydroxy-8-(2-hydroxyethyliminomethyl)-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]+	605.28572	253.3
[M+Na]+	627.26766	258.9
[M-H]-	603.27116	255.1
[M+NH4]+	622.31226	254.4
[M+K]+	643.24160	256.0
[M+H-H2O]+	587.27570	243.7
[M+HCOO]-	649.27664	262.5
[M+CH3COO]-	663.29229	270.9
[M+Na-2H]-	625.25311	245.5
[M]+	604.27789	259.8
[M]-	604.27899	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.28572

253.3

[M+Na]+

627.26766

258.9

[M-H]-

603.27116

255.1

[M+NH4]+

622.31226

254.4

[M+K]+

643.24160

256.0

[M+H-H2O]+

587.27570

243.7

[M+HCOO]-

649.27664

262.5

[M+CH3COO]-

663.29229

270.9

[M+Na-2H]-

625.25311

245.5

[M]+

604.27789

259.8

[M]-

604.27899

259.8

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

6287-78-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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