PubChemLite - Nsc622488 (C26H31NO7S)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)OC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC(=O)C)OC)OC

InChI

InChI=1S/C26H31NO7S/c1-6-7-12-33-26(30)34-21-13-16-8-10-19(27-15(2)28)18-14-20(29)22(35-5)11-9-17(18)23(16)25(32-4)24(21)31-3/h9,11,13-14,19H,6-8,10,12H2,1-5H3,(H,27,28)

InChIKey

JGOVLRQGXGSQIM-UHFFFAOYSA-N

Compound name

(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) butyl carbonate

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]+	502.18941	217.8
[M+Na]+	524.17135	222.1
[M-H]-	500.17485	224.9
[M+NH4]+	519.21595	226.0
[M+K]+	540.14529	227.4
[M+H-H2O]+	484.17939	213.8
[M+HCOO]-	546.18033	228.7
[M+CH3COO]-	560.19598	244.1
[M+Na-2H]-	522.15680	214.7
[M]+	501.18158	222.8
[M]-	501.18268	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.18941

217.8

[M+Na]+

524.17135

222.1

[M-H]-

500.17485

224.9

[M+NH4]+

519.21595

226.0

[M+K]+

540.14529

227.4

[M+H-H2O]+

484.17939

213.8

[M+HCOO]-

546.18033

228.7

[M+CH3COO]-

560.19598

244.1

[M+Na-2H]-

522.15680

214.7

[M]+

501.18158

222.8

[M]-

501.18268

222.8

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

Nsc622488

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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