PubChemLite - 56786-63-1 (C27H42O5)

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(=O)[C@@]6([C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1

InChI

InChI=1S/C27H42O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-11-22(29)26(30)13-17(28)6-9-25(26,4)19(18)7-8-24(20,23)3/h15-21,23,28,30H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21+,23+,24+,25-,26+,27-/m1/s1

InChIKey

HCRGPOQBVFMZFY-PPCFKNSFSA-N

Compound name

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-16,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

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]+	447.31050	209.2
[M+Na]+	469.29244	214.6
[M+NH4]+	464.33704	222.6
[M+K]+	485.26638	205.8
[M-H]-	445.29594	213.3
[M+Na-2H]-	467.27789	207.6
[M]+	446.30267	211.5
[M]-	446.30377	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.31050

209.2

[M+Na]+

469.29244

214.6

[M+NH4]+

464.33704

222.6

[M+K]+

485.26638

205.8

[M-H]-

445.29594

213.3

[M+Na-2H]-

467.27789

207.6

[M]+

446.30267

211.5

[M]-

446.30377

211.5

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

56786-63-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe