PubChemLite - 76129-15-2 (C28H30N2O5)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCC4=CC=CC=C4)OC)OC)OC

InChI

InChI=1S/C28H30N2O5/c1-17(31)30-22-12-10-19-14-25(33-2)27(34-3)28(35-4)26(19)20-11-13-23(24(32)15-21(20)22)29-16-18-8-6-5-7-9-18/h5-9,11,13-15,22H,10,12,16H2,1-4H3,(H,29,32)(H,30,31)/t22-/m0/s1

InChIKey

PDIUZPBNLUNFFJ-QFIPXVFZSA-N

Compound name

N-[(7S)-10-(benzylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

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]+	475.22276	219.5
[M+Na]+	497.20470	226.0
[M-H]-	473.20820	230.1
[M+NH4]+	492.24930	228.3
[M+K]+	513.17864	229.6
[M+H-H2O]+	457.21274	214.8
[M+HCOO]-	519.21368	236.6
[M+CH3COO]-	533.22933	244.6
[M+Na-2H]-	495.19015	219.3
[M]+	474.21493	220.1
[M]-	474.21603	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.22276

219.5

[M+Na]+

497.20470

226.0

[M-H]-

473.20820

230.1

[M+NH4]+

492.24930

228.3

[M+K]+

513.17864

229.6

[M+H-H2O]+

457.21274

214.8

[M+HCOO]-

519.21368

236.6

[M+CH3COO]-

533.22933

244.6

[M+Na-2H]-

495.19015

219.3

[M]+

474.21493

220.1

[M]-

474.21603

220.1

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

76129-15-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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