PubChemLite - 12-oxospirostan-3-yl acetate (C29H44O5)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1

InChI

InChI=1S/C29H44O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h16-17,19-24,26H,6-15H2,1-5H3

InChIKey

CVKZWRTYHCDWTE-UHFFFAOYSA-N

Compound name

(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-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]+	473.32616	216.0
[M+Na]+	495.30810	219.2
[M-H]-	471.31160	222.5
[M+NH4]+	490.35270	234.4
[M+K]+	511.28204	215.1
[M+H-H2O]+	455.31614	209.5
[M+HCOO]-	517.31708	215.2
[M+CH3COO]-	531.33273	221.5
[M+Na-2H]-	493.29355	209.4
[M]+	472.31833	209.6
[M]-	472.31943	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.32616

216.0

[M+Na]+

495.30810

219.2

[M-H]-

471.31160

222.5

[M+NH4]+

490.35270

234.4

[M+K]+

511.28204

215.1

[M+H-H2O]+

455.31614

209.5

[M+HCOO]-

517.31708

215.2

[M+CH3COO]-

531.33273

221.5

[M+Na-2H]-

493.29355

209.4

[M]+

472.31833

209.6

[M]-

472.31943

209.6

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

12-oxospirostan-3-yl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe