PubChemLite - Bufospirostenin a (C27H40O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5C[C@H](C[C@H]5[C@]4(C)O)O)C)O[C@]16CCC(=C)CO6

InChI

InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)13-22-19-6-5-17-11-18(28)12-21(17)26(4,29)20(19)8-9-25(22,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21+,22-,23-,24-,25-,26+,27+/m0/s1

InChIKey

LANURVLXXUHGAU-REBNKZOFSA-N

Compound name

(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-ene-6,2'-oxane]-13,16-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]+	429.29994	207.4
[M+Na]+	451.28188	212.5
[M-H]-	427.28538	214.8
[M+NH4]+	446.32648	227.4
[M+K]+	467.25582	205.4
[M+H-H2O]+	411.28992	204.3
[M+HCOO]-	473.29086	209.6
[M+CH3COO]-	487.30651	213.9
[M+Na-2H]-	449.26733	201.1
[M]+	428.29211	198.4
[M]-	428.29321	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.29994

207.4

[M+Na]+

451.28188

212.5

[M-H]-

427.28538

214.8

[M+NH4]+

446.32648

227.4

[M+K]+

467.25582

205.4

[M+H-H2O]+

411.28992

204.3

[M+HCOO]-

473.29086

209.6

[M+CH3COO]-

487.30651

213.9

[M+Na-2H]-

449.26733

201.1

[M]+

428.29211

198.4

[M]-

428.29321

198.4

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

Bufospirostenin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe