PubChemLite - Nsc92238 (C38H48N2O6)

Structural Information

Molecular Formula

SMILES

CCCCN=CC1=C(C(=C(C2=C1C(=C(C(=C2)C)C3=C(C4=C(C=C3C)C(=C(C(=C4C=NCCCC)O)O)C(C)C)O)O)C(C)C)O)O

InChI

InChI=1S/C38H48N2O6/c1-9-11-13-39-17-25-31-23(27(19(3)4)37(45)33(25)41)15-21(7)29(35(31)43)30-22(8)16-24-28(20(5)6)38(46)34(42)26(32(24)36(30)44)18-40-14-12-10-2/h15-20,41-46H,9-14H2,1-8H3

InChIKey

ZRJOSCLPGXZQAJ-UHFFFAOYSA-N

Compound name

8-(butyliminomethyl)-2-[8-(butyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-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]+	629.35854	265.5
[M+Na]+	651.34048	271.0
[M-H]-	627.34398	269.0
[M+NH4]+	646.38508	267.1
[M+K]+	667.31442	266.3
[M+H-H2O]+	611.34852	255.1
[M+HCOO]-	673.34946	276.0
[M+CH3COO]-	687.36511	280.1
[M+Na-2H]-	649.32593	255.8
[M]+	628.35071	273.6
[M]-	628.35181	273.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.35854

265.5

[M+Na]+

651.34048

271.0

[M-H]-

627.34398

269.0

[M+NH4]+

646.38508

267.1

[M+K]+

667.31442

266.3

[M+H-H2O]+

611.34852

255.1

[M+HCOO]-

673.34946

276.0

[M+CH3COO]-

687.36511

280.1

[M+Na-2H]-

649.32593

255.8

[M]+

628.35071

273.6

[M]-

628.35181

273.6

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

Nsc92238

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe