PubChemLite - Schembl4879534 (C25H26ClNO7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1OC(=O)N2C)/C(=C\CCCC(=O)OC)/C3=CC(=C(C(=C3)Cl)OC)C(=O)OC

InChI

InChI=1S/C25H26ClNO7/c1-14-10-15(13-20-22(14)34-25(30)27(20)2)17(8-6-7-9-21(28)31-3)16-11-18(24(29)33-5)23(32-4)19(26)12-16/h8,10-13H,6-7,9H2,1-5H3/b17-8+

InChIKey

JOMAHATZNUDXIJ-CAOOACKPSA-N

Compound name

methyl 3-chloro-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate

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]+	488.14705	213.5
[M+Na]+	510.12899	223.7
[M-H]-	486.13249	221.8
[M+NH4]+	505.17359	222.7
[M+K]+	526.10293	220.5
[M+H-H2O]+	470.13703	205.8
[M+HCOO]-	532.13797	228.2
[M+CH3COO]-	546.15362	239.2
[M+Na-2H]-	508.11444	209.8
[M]+	487.13922	228.6
[M]-	487.14032	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.14705

213.5

[M+Na]+

510.12899

223.7

[M-H]-

486.13249

221.8

[M+NH4]+

505.17359

222.7

[M+K]+

526.10293

220.5

[M+H-H2O]+

470.13703

205.8

[M+HCOO]-

532.13797

228.2

[M+CH3COO]-

546.15362

239.2

[M+Na-2H]-

508.11444

209.8

[M]+

487.13922

228.6

[M]-

487.14032

228.6

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

Schembl4879534

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe