PubChemLite - 2530-07-6 (C29H46O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1

InChI

InChI=1S/C29H46O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26H,6-16H2,1-5H3/t17-,18+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1

InChIKey

LVRAKYNQYKVPIK-OMRXZHHXSA-N

Compound name

[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[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]+	459.34688	215.5
[M+Na]+	481.32882	217.8
[M-H]-	457.33232	221.7
[M+NH4]+	476.37342	234.3
[M+K]+	497.30276	213.4
[M+H-H2O]+	441.33686	208.2
[M+HCOO]-	503.33780	214.5
[M+CH3COO]-	517.35345	220.7
[M+Na-2H]-	479.31427	208.6
[M]+	458.33905	207.8
[M]-	458.34015	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.34688

215.5

[M+Na]+

481.32882

217.8

[M-H]-

457.33232

221.7

[M+NH4]+

476.37342

234.3

[M+K]+

497.30276

213.4

[M+H-H2O]+

441.33686

208.2

[M+HCOO]-

503.33780

214.5

[M+CH3COO]-

517.35345

220.7

[M+Na-2H]-

479.31427

208.6

[M]+

458.33905

207.8

[M]-

458.34015

207.8

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

2530-07-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe