PubChemLite - Nsc601617 (C30H21NO9)

Structural Information

Molecular Formula

SMILES

C/C=C/C=C/C1=CC2=CC3=C(C(=C2C(=O)N1)O)C4(CC3)C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=O)C=C(C6=O)OC)O

InChI

InChI=1S/C30H21NO9/c1-3-4-5-6-14-10-13-9-12-7-8-30(22(12)26(36)17(13)29(39)31-14)27(37)20-21(28(30)38)25(35)19-18(24(20)34)15(32)11-16(40-2)23(19)33/h3-6,9-11,36-38H,7-8H2,1-2H3,(H,31,39)/b4-3+,6-5+

InChIKey

NJLAGDPRCAPJIF-VNKDHWASSA-N

Compound name

1',3',9-trihydroxy-6'-methoxy-3-[(1E,3E)-penta-1,3-dienyl]spiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,2'-cyclopenta[b]naphthalene]-1,4',5',8',9'-pentone

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]+	540.12892	225.6
[M+Na]+	562.11086	239.7
[M-H]-	538.11436	232.2
[M+NH4]+	557.15546	237.3
[M+K]+	578.08480	232.6
[M+H-H2O]+	522.11890	218.9
[M+HCOO]-	584.11984	239.4
[M+CH3COO]-	598.13549	234.2
[M+Na-2H]-	560.09631	224.9
[M]+	539.12109	235.2
[M]-	539.12219	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.12892

225.6

[M+Na]+

562.11086

239.7

[M-H]-

538.11436

232.2

[M+NH4]+

557.15546

237.3

[M+K]+

578.08480

232.6

[M+H-H2O]+

522.11890

218.9

[M+HCOO]-

584.11984

239.4

[M+CH3COO]-

598.13549

234.2

[M+Na-2H]-

560.09631

224.9

[M]+

539.12109

235.2

[M]-

539.12219

235.2

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

Nsc601617

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe