PubChemLite - Nsc626775 (C33H46O7)

Structural Information

Molecular Formula

SMILES

CC1CCC2C3(CCC(C(C3CCC2(C14CC5=C(O4)C(=CC(=C5OC(=O)C)OC(=O)C)C)C)(C)C)OC(=O)C)C

InChI

InChI=1S/C33H46O7/c1-18-16-24(37-20(3)34)29(39-22(5)36)23-17-33(40-28(18)23)19(2)10-11-26-31(8)14-13-27(38-21(4)35)30(6,7)25(31)12-15-32(26,33)9/h16,19,25-27H,10-15,17H2,1-9H3

InChIKey

QYWYPTRFMCEXQU-UHFFFAOYSA-N

Compound name

(4',5'-diacetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl) acetate

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]+	555.33162	228.6
[M+Na]+	577.31356	233.8
[M-H]-	553.31706	234.8
[M+NH4]+	572.35816	244.8
[M+K]+	593.28750	232.4
[M+H-H2O]+	537.32160	222.0
[M+HCOO]-	599.32254	231.2
[M+CH3COO]-	613.33819	256.3
[M+Na-2H]-	575.29901	224.9
[M]+	554.32379	231.5
[M]-	554.32489	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.33162

228.6

[M+Na]+

577.31356

233.8

[M-H]-

553.31706

234.8

[M+NH4]+

572.35816

244.8

[M+K]+

593.28750

232.4

[M+H-H2O]+

537.32160

222.0

[M+HCOO]-

599.32254

231.2

[M+CH3COO]-

613.33819

256.3

[M+Na-2H]-

575.29901

224.9

[M]+

554.32379

231.5

[M]-

554.32489

231.5

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

Nsc626775

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe