PubChemLite - Nsc666136 (C28H16N2O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CSC(=N3)C4=C(OC5=C(C4C6=CC=CO6)C(=O)OC7=CC=CC=C75)N

InChI

InChI=1S/C28H16N2O6S/c29-25-23(26-30-17(13-37-26)16-12-14-6-1-3-8-18(14)34-27(16)31)21(20-10-5-11-33-20)22-24(36-25)15-7-2-4-9-19(15)35-28(22)32/h1-13,21H,29H2

InChIKey

ZTPBPUHDGMUMBZ-UHFFFAOYSA-N

Compound name

2-amino-4-(furan-2-yl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4H-pyrano[3,2-c]chromen-5-one

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]+	509.08018	217.9
[M+Na]+	531.06212	232.4
[M-H]-	507.06562	237.0
[M+NH4]+	526.10672	224.6
[M+K]+	547.03606	231.2
[M+H-H2O]+	491.07016	211.4
[M+HCOO]-	553.07110	234.2
[M+CH3COO]-	567.08675	229.3
[M+Na-2H]-	529.04757	219.7
[M]+	508.07235	229.4
[M]-	508.07345	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.08018

217.9

[M+Na]+

531.06212

232.4

[M-H]-

507.06562

237.0

[M+NH4]+

526.10672

224.6

[M+K]+

547.03606

231.2

[M+H-H2O]+

491.07016

211.4

[M+HCOO]-

553.07110

234.2

[M+CH3COO]-

567.08675

229.3

[M+Na-2H]-

529.04757

219.7

[M]+

508.07235

229.4

[M]-

508.07345

229.4

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

Nsc666136

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe