Spirotaccagenin (C27H42O5)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC16CCC(CO6)(CO)O

InChI

InChI=1S/C27H42O5/c1-16-23-22(32-27(16)11-10-26(30,14-28)15-31-27)13-21-19-5-4-17-12-18(29)6-8-24(17,2)20(19)7-9-25(21,23)3/h4,16,18-23,28-30H,5-15H2,1-3H3

InChIKey

LAJZFNUUUUJYJR-UHFFFAOYSA-N

Compound name

3'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',16-diol

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	209.4
[M+Na]+	469.29244	213.9
[M-H]-	445.29594	213.1
[M+NH4]+	464.33704	229.1
[M+K]+	485.26638	208.5
[M+H-H2O]+	429.30048	203.1
[M+HCOO]-	491.30142	207.2
[M+CH3COO]-	505.31707	214.8
[M+Na-2H]-	467.27789	206.7
[M]+	446.30267	201.8
[M]-	446.30377	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.31050

209.4

[M+Na]+

469.29244

213.9

[M-H]-

445.29594

213.1

[M+NH4]+

464.33704

229.1

[M+K]+

485.26638

208.5

[M+H-H2O]+

429.30048

203.1

[M+HCOO]-

491.30142

207.2

[M+CH3COO]-

505.31707

214.8

[M+Na-2H]-

467.27789

206.7

[M]+

446.30267

201.8

[M]-

446.30377

201.8

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

Spirotaccagenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe