PubChemLite - Nsc682929 (C26H30N2O7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCNC(=O)C1=C2C(=CC(=C1)C)SC3=CC(=CC(=C3O2)C(=O)NCCC(=O)OCC)C

InChI

InChI=1S/C26H30N2O7S/c1-5-33-21(29)7-9-27-25(31)17-11-15(3)13-19-23(17)35-24-18(12-16(4)14-20(24)36-19)26(32)28-10-8-22(30)34-6-2/h11-14H,5-10H2,1-4H3,(H,27,31)(H,28,32)

InChIKey

YNRQEGRCFMMXQA-UHFFFAOYSA-N

Compound name

ethyl 3-[[6-[(3-ethoxy-3-oxopropyl)carbamoyl]-2,8-dimethylphenoxathiine-4-carbonyl]amino]propanoate

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]+	515.18465	222.2
[M+Na]+	537.16659	224.5
[M-H]-	513.17009	226.2
[M+NH4]+	532.21119	228.5
[M+K]+	553.14053	223.2
[M+H-H2O]+	497.17463	213.2
[M+HCOO]-	559.17557	232.6
[M+CH3COO]-	573.19122	250.7
[M+Na-2H]-	535.15204	220.8
[M]+	514.17682	231.7
[M]-	514.17792	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.18465

222.2

[M+Na]+

537.16659

224.5

[M-H]-

513.17009

226.2

[M+NH4]+

532.21119

228.5

[M+K]+

553.14053

223.2

[M+H-H2O]+

497.17463

213.2

[M+HCOO]-

559.17557

232.6

[M+CH3COO]-

573.19122

250.7

[M+Na-2H]-

535.15204

220.8

[M]+

514.17682

231.7

[M]-

514.17792

231.7

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

Nsc682929

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe