PubChemLite - 853316-51-5 (C27H28ClNO4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=CC=C3)OCC4=CC=C(C=C4)Cl)C(=O)OC

InChI

InChI=1S/C27H28ClNO4/c1-16-23(26(31)32-4)24(25-21(29-16)13-27(2,3)14-22(25)30)18-6-5-7-20(12-18)33-15-17-8-10-19(28)11-9-17/h5-12,24,29H,13-15H2,1-4H3

InChIKey

BBBSVFQCTJIVHL-UHFFFAOYSA-N

Compound name

methyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-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]+	466.17798	212.8
[M+Na]+	488.15992	220.6
[M-H]-	464.16342	220.3
[M+NH4]+	483.20452	222.9
[M+K]+	504.13386	213.8
[M+H-H2O]+	448.16796	202.7
[M+HCOO]-	510.16890	221.9
[M+CH3COO]-	524.18455	234.3
[M+Na-2H]-	486.14537	210.8
[M]+	465.17015	215.8
[M]-	465.17125	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.17798

212.8

[M+Na]+

488.15992

220.6

[M-H]-

464.16342

220.3

[M+NH4]+

483.20452

222.9

[M+K]+

504.13386

213.8

[M+H-H2O]+

448.16796

202.7

[M+HCOO]-

510.16890

221.9

[M+CH3COO]-

524.18455

234.3

[M+Na-2H]-

486.14537

210.8

[M]+

465.17015

215.8

[M]-

465.17125

215.8

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

853316-51-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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