PubChemLite - Bryophyllin a (C26H32O8)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)O[C@](O7)(O6)C)C=O)O

InChI

InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25+,26-/m0/s1

InChIKey

BMRNQSAXDJQXEL-BGJAGFQLSA-N

Compound name

(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde

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]+	473.21700	189.0
[M+Na]+	495.19894	193.1
[M-H]-	471.20244	190.2
[M+NH4]+	490.24354	206.9
[M+K]+	511.17288	192.7
[M+H-H2O]+	455.20698	175.0
[M+HCOO]-	517.20792	180.6
[M+CH3COO]-	531.22357	193.9
[M+Na-2H]-	493.18439	196.9
[M]+	472.20917	192.1
[M]-	472.21027	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.21700

189.0

[M+Na]+

495.19894

193.1

[M-H]-

471.20244

190.2

[M+NH4]+

490.24354

206.9

[M+K]+

511.17288

192.7

[M+H-H2O]+

455.20698

175.0

[M+HCOO]-

517.20792

180.6

[M+CH3COO]-

531.22357

193.9

[M+Na-2H]-

493.18439

196.9

[M]+

472.20917

192.1

[M]-

472.21027

192.1

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

Bryophyllin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe