PubChemLite - Acetyl cinobufotalin (C28H36O8)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H]([C@H]([C@@H]5[C@@]4(C3CC[C@@]2(C1)O)O5)OC(=O)C)C6=COC(=O)C=C6)C)C

InChI

InChI=1S/C28H36O8/c1-15(29)34-18-7-10-25(3)19-8-11-26(4)22(17-5-6-21(31)33-14-17)23(35-16(2)30)24-28(26,36-24)20(19)9-12-27(25,32)13-18/h5-6,14,18-20,22-24,32H,7-13H2,1-4H3/t18-,19?,20?,22-,23+,24+,25+,26+,27-,28+/m0/s1

InChIKey

OASAOOVBBYOWMZ-PPGSBRBXSA-N

Compound name

[(2S,4R,5R,6R,7R,11R,14S,16S)-5-acetyloxy-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-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]+	501.24831	211.6
[M+Na]+	523.23025	218.2
[M-H]-	499.23375	220.1
[M+NH4]+	518.27485	222.7
[M+K]+	539.20419	219.5
[M+H-H2O]+	483.23829	206.3
[M+HCOO]-	545.23923	213.0
[M+CH3COO]-	559.25488	218.3
[M+Na-2H]-	521.21570	212.7
[M]+	500.24048	217.2
[M]-	500.24158	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.24831

211.6

[M+Na]+

523.23025

218.2

[M-H]-

499.23375

220.1

[M+NH4]+

518.27485

222.7

[M+K]+

539.20419

219.5

[M+H-H2O]+

483.23829

206.3

[M+HCOO]-

545.23923

213.0

[M+CH3COO]-

559.25488

218.3

[M+Na-2H]-

521.21570

212.7

[M]+

500.24048

217.2

[M]-

500.24158

217.2

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

Acetyl cinobufotalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe