PubChemLite - Nsc39912 (C29H15N3O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=NSC4=C(C=CC(=C43)C2=O)C(=O)NC5=CC=CC6=C5C(=O)C7=C(C6=O)C(=CC=C7)N

InChI

InChI=1S/C29H15N3O4S/c30-19-9-3-7-15-21(19)26(34)16-8-4-10-20(22(16)27(15)35)31-29(36)18-12-11-17-23-24(32-37-28(18)23)13-5-1-2-6-14(13)25(17)33/h1-12H,30H2,(H,31,36)

InChIKey

XWPCGSVZRRWTCM-UHFFFAOYSA-N

Compound name

N-(5-amino-9,10-dioxoanthracen-1-yl)-8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-12-carboxamide

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]+	502.08562	212.4
[M+Na]+	524.06756	222.1
[M-H]-	500.07106	221.2
[M+NH4]+	519.11216	223.7
[M+K]+	540.04150	215.2
[M+H-H2O]+	484.07560	202.9
[M+HCOO]-	546.07654	223.9
[M+CH3COO]-	560.09219	220.4
[M+Na-2H]-	522.05301	216.9
[M]+	501.07779	217.8
[M]-	501.07889	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.08562

212.4

[M+Na]+

524.06756

222.1

[M-H]-

500.07106

221.2

[M+NH4]+

519.11216

223.7

[M+K]+

540.04150

215.2

[M+H-H2O]+

484.07560

202.9

[M+HCOO]-

546.07654

223.9

[M+CH3COO]-

560.09219

220.4

[M+Na-2H]-

522.05301

216.9

[M]+

501.07779

217.8

[M]-

501.07889

217.8

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

Nsc39912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe