PubChemLite - 63989-75-3 (C27H27NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H27NO6/c1-31-22-13-11-18-19(15-21(22)29)20(28-27(30)16-8-6-5-7-9-16)12-10-17-14-23(32-2)25(33-3)26(34-4)24(17)18/h5-9,11,13-15,20H,10,12H2,1-4H3,(H,28,30)/t20-/m0/s1

InChIKey

XTSSXTWGEJTWBM-FQEVSTJZSA-N

Compound name

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]+	462.19112	211.9
[M+Na]+	484.17306	219.4
[M+NH4]+	479.21766	215.5
[M+K]+	500.14700	215.3
[M-H]-	460.17656	214.6
[M+Na-2H]-	482.15851	214.3
[M]+	461.18329	213.8
[M]-	461.18439	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.19112

211.9

[M+Na]+

484.17306

219.4

[M+NH4]+

479.21766

215.5

[M+K]+

500.14700

215.3

[M-H]-

460.17656

214.6

[M+Na-2H]-

482.15851

214.3

[M]+

461.18329

213.8

[M]-

461.18439

213.8

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

63989-75-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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