PubChemLite - Chembl5288717 (C30H38ClNO6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]([C@H](C2=CC(=C(C(=C12)OC)OC)C(=O)OC)[C@@H](C)CCC=C(C)C)OC(=O)NC3=CC(=CC=C3)Cl

InChI

InChI=1S/C30H38ClNO6/c1-17(2)10-8-11-18(3)25-22-16-23(29(33)37-7)27(35-5)28(36-6)26(22)19(4)14-24(25)38-30(34)32-21-13-9-12-20(31)15-21/h9-10,12-13,15-16,18-19,24-25H,8,11,14H2,1-7H3,(H,32,34)/t18-,19+,24+,25-/m0/s1

InChIKey

LSDDOQDQKPFWJK-MKTUGGFXSA-N

Compound name

methyl (5R,7R,8S)-7-[(3-chlorophenyl)carbamoyloxy]-3,4-dimethoxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-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]+	544.24608	231.8
[M+Na]+	566.22802	235.7
[M-H]-	542.23152	238.1
[M+NH4]+	561.27262	238.8
[M+K]+	582.20196	232.2
[M+H-H2O]+	526.23606	223.4
[M+HCOO]-	588.23700	241.7
[M+CH3COO]-	602.25265	256.1
[M+Na-2H]-	564.21347	224.2
[M]+	543.23825	240.6
[M]-	543.23935	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.24608

231.8

[M+Na]+

566.22802

235.7

[M-H]-

542.23152

238.1

[M+NH4]+

561.27262

238.8

[M+K]+

582.20196

232.2

[M+H-H2O]+

526.23606

223.4

[M+HCOO]-

588.23700

241.7

[M+CH3COO]-

602.25265

256.1

[M+Na-2H]-

564.21347

224.2

[M]+

543.23825

240.6

[M]-

543.23935

240.6

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

Chembl5288717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe