PubChemLite - 76129-13-0 (C27H26N2O8)

Structural Information

Molecular Formula

SMILES

COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C27H26N2O8/c1-34-22-12-10-18-19(14-21(22)30)20(28-27(31)15-5-8-17(9-6-15)29(32)33)11-7-16-13-23(35-2)25(36-3)26(37-4)24(16)18/h5-6,8-10,12-14,20H,7,11H2,1-4H3,(H,28,31)/t20-/m0/s1

InChIKey

CRXFDHISRJTSDH-FQEVSTJZSA-N

Compound name

4-nitro-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide

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]+	507.17618	227.2
[M+Na]+	529.15812	232.7
[M-H]-	505.16162	237.9
[M+NH4]+	524.20272	234.1
[M+K]+	545.13206	235.4
[M+H-H2O]+	489.16616	225.4
[M+HCOO]-	551.16710	244.0
[M+CH3COO]-	565.18275	241.8
[M+Na-2H]-	527.14357	228.1
[M]+	506.16835	228.0
[M]-	506.16945	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.17618

227.2

[M+Na]+

529.15812

232.7

[M-H]-

505.16162

237.9

[M+NH4]+

524.20272

234.1

[M+K]+

545.13206

235.4

[M+H-H2O]+

489.16616

225.4

[M+HCOO]-

551.16710

244.0

[M+CH3COO]-

565.18275

241.8

[M+Na-2H]-

527.14357

228.1

[M]+

506.16835

228.0

[M]-

506.16945

228.0

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

76129-13-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe