Chembl4475022 (C24H34O5)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)C(C)(C)C1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)CO)O

InChI

InChI=1S/C24H34O5/c1-6-7-10-28-22(27)23(2,3)16-12-19(26)21-17-11-15(14-25)8-9-18(17)24(4,5)29-20(21)13-16/h8,12-13,17-18,25-26H,6-7,9-11,14H2,1-5H3/t17-,18-/m1/s1

InChIKey

AUMCYBWLZBTQLN-QZTJIDSGSA-N

Compound name

butyl 2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate

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]+	403.24791	199.9
[M+Na]+	425.22985	205.1
[M-H]-	401.23335	202.2
[M+NH4]+	420.27445	212.8
[M+K]+	441.20379	202.6
[M+H-H2O]+	385.23789	193.5
[M+HCOO]-	447.23883	208.9
[M+CH3COO]-	461.25448	223.9
[M+Na-2H]-	423.21530	201.6
[M]+	402.24008	202.9
[M]-	402.24118	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.24791

199.9

[M+Na]+

425.22985

205.1

[M-H]-

401.23335

202.2

[M+NH4]+

420.27445

212.8

[M+K]+

441.20379

202.6

[M+H-H2O]+

385.23789

193.5

[M+HCOO]-

447.23883

208.9

[M+CH3COO]-

461.25448

223.9

[M+Na-2H]-

423.21530

201.6

[M]+

402.24008

202.9

[M]-

402.24118

202.9

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

Chembl4475022

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe