PubChemLite - 3,4-dihydro-2-nicotinoyloxyethyl-2,5,7,8-tetramethyl-2h-benzopyran-6-yl nicotinate (C27H28N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1OC(CC2)(C)CCOC(=O)C3=CN=CC=C3)C)OC(=O)C4=CN=CC=C4)C

InChI

InChI=1S/C27H28N2O5/c1-17-18(2)24-22(19(3)23(17)33-26(31)21-8-6-13-29-16-21)9-10-27(4,34-24)11-14-32-25(30)20-7-5-12-28-15-20/h5-8,12-13,15-16H,9-11,14H2,1-4H3

InChIKey

QPWRLXHOVLBKID-UHFFFAOYSA-N

Compound name

2-[2,5,7,8-tetramethyl-6-(pyridine-3-carbonyloxy)-3,4-dihydrochromen-2-yl]ethyl pyridine-3-carboxylate

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]+	461.20711	214.7
[M+Na]+	483.18905	221.0
[M-H]-	459.19255	222.7
[M+NH4]+	478.23365	221.3
[M+K]+	499.16299	218.0
[M+H-H2O]+	443.19709	202.1
[M+HCOO]-	505.19803	228.0
[M+CH3COO]-	519.21368	235.4
[M+Na-2H]-	481.17450	215.2
[M]+	460.19928	219.1
[M]-	460.20038	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.20711

214.7

[M+Na]+

483.18905

221.0

[M-H]-

459.19255

222.7

[M+NH4]+

478.23365

221.3

[M+K]+

499.16299

218.0

[M+H-H2O]+

443.19709

202.1

[M+HCOO]-

505.19803

228.0

[M+CH3COO]-

519.21368

235.4

[M+Na-2H]-

481.17450

215.2

[M]+

460.19928

219.1

[M]-

460.20038

219.1

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

3,4-dihydro-2-nicotinoyloxyethyl-2,5,7,8-tetramethyl-2h-benzopyran-6-yl nicotinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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