PubChemLite - Chembl5288678 (C30H38FNO6)

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=C(C=C3)F

InChI

InChI=1S/C30H38FNO6/c1-17(2)9-8-10-18(3)25-22-16-23(29(33)37-7)27(35-5)28(36-6)26(22)19(4)15-24(25)38-30(34)32-21-13-11-20(31)12-14-21/h9,11-14,16,18-19,24-25H,8,10,15H2,1-7H3,(H,32,34)/t18-,19+,24+,25-/m0/s1

InChIKey

PFPFNZYRTWVQPV-MKTUGGFXSA-N

Compound name

methyl (5R,7R,8S)-7-[(4-fluorophenyl)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]+	528.27558	230.4
[M+Na]+	550.25752	233.4
[M-H]-	526.26102	235.2
[M+NH4]+	545.30212	236.9
[M+K]+	566.23146	230.9
[M+H-H2O]+	510.26556	219.8
[M+HCOO]-	572.26650	243.3
[M+CH3COO]-	586.28215	255.4
[M+Na-2H]-	548.24297	222.3
[M]+	527.26775	235.4
[M]-	527.26885	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.27558

230.4

[M+Na]+

550.25752

233.4

[M-H]-

526.26102

235.2

[M+NH4]+

545.30212

236.9

[M+K]+

566.23146

230.9

[M+H-H2O]+

510.26556

219.8

[M+HCOO]-

572.26650

243.3

[M+CH3COO]-

586.28215

255.4

[M+Na-2H]-

548.24297

222.3

[M]+

527.26775

235.4

[M]-

527.26885

235.4

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

Chembl5288678

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe