PubChemLite - Nsc293161 (C32H26O14)

Structural Information

Molecular Formula

SMILES

CC1C2=C(CC(O1)CC(=O)O)C(=O)C3=C(C2=O)C(=O)C=C(C3=O)C4=CC(=C5C(=C4O)C(=C6CC(OC(C6=C5O)C)CC(=O)O)O)O

InChI

InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)25-23(31(21)43)17(33)7-13(27(25)39)14-8-18(34)24-26(28(14)40)30(42)16-4-12(6-20(37)38)46-10(2)22(16)32(24)44/h7-12,33,39,41,43H,3-6H2,1-2H3,(H,35,36)(H,37,38)

InChIKey

ABKAAFBFNWYLHX-UHFFFAOYSA-N

Compound name

2-[7-[3-(carboxymethyl)-5,6,9,10-tetrahydroxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl]-1-methyl-5,6,9,10-tetraoxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid

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]+	635.13954	240.7
[M+Na]+	657.12148	246.2
[M-H]-	633.12498	239.8
[M+NH4]+	652.16608	243.7
[M+K]+	673.09542	238.1
[M+H-H2O]+	617.12952	232.8
[M+HCOO]-	679.13046	245.5
[M+CH3COO]-	693.14611	249.4
[M+Na-2H]-	655.10693	262.4
[M]+	634.13171	260.1
[M]-	634.13281	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.13954

240.7

[M+Na]+

657.12148

246.2

[M-H]-

633.12498

239.8

[M+NH4]+

652.16608

243.7

[M+K]+

673.09542

238.1

[M+H-H2O]+

617.12952

232.8

[M+HCOO]-

679.13046

245.5

[M+CH3COO]-

693.14611

249.4

[M+Na-2H]-

655.10693

262.4

[M]+

634.13171

260.1

[M]-

634.13281

260.1

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

Nsc293161

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe