PubChemLite - Chembl5267129 (C30H39NO6)

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

InChI

InChI=1S/C30H39NO6/c1-18(2)12-11-13-19(3)25-22-17-23(29(32)36-7)27(34-5)28(35-6)26(22)20(4)16-24(25)37-30(33)31-21-14-9-8-10-15-21/h8-10,12,14-15,17,19-20,24-25H,11,13,16H2,1-7H3,(H,31,33)/t19-,20+,24+,25-/m0/s1

InChIKey

GIBKDNPCAYXPHZ-QDPPLXMDSA-N

Compound name

methyl (5R,7R,8S)-3,4-dimethoxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-7-(phenylcarbamoyloxy)-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]+	510.28502	227.0
[M+Na]+	532.26696	229.1
[M-H]-	508.27046	232.9
[M+NH4]+	527.31156	234.0
[M+K]+	548.24090	227.0
[M+H-H2O]+	492.27500	217.2
[M+HCOO]-	554.27594	241.1
[M+CH3COO]-	568.29159	251.5
[M+Na-2H]-	530.25241	220.2
[M]+	509.27719	232.7
[M]-	509.27829	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.28502

227.0

[M+Na]+

532.26696

229.1

[M-H]-

508.27046

232.9

[M+NH4]+

527.31156

234.0

[M+K]+

548.24090

227.0

[M+H-H2O]+

492.27500

217.2

[M+HCOO]-

554.27594

241.1

[M+CH3COO]-

568.29159

251.5

[M+Na-2H]-

530.25241

220.2

[M]+

509.27719

232.7

[M]-

509.27829

232.7

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

Chembl5267129

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe