PubChemLite - Acetylcinobufagin (C28H36O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)OC(=O)C)C)C

InChI

InChI=1S/C28H36O7/c1-15(29)33-19-9-11-26(3)18(13-19)6-7-21-20(26)10-12-27(4)23(17-5-8-22(31)32-14-17)24(34-16(2)30)25-28(21,27)35-25/h5,8,14,18-21,23-25H,6-7,9-13H2,1-4H3/t18-,19+,20?,21?,23+,24-,25-,26+,27-,28-/m1/s1

InChIKey

DXSNTGMCQRLLQF-GLFSEUORSA-N

Compound name

[(2S,4R,5R,6R,7R,11S,14S,16R)-5-acetyloxy-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]+	485.25338	210.6
[M+Na]+	507.23532	216.8
[M-H]-	483.23882	220.3
[M+NH4]+	502.27992	221.2
[M+K]+	523.20926	217.2
[M+H-H2O]+	467.24336	204.3
[M+HCOO]-	529.24430	213.8
[M+CH3COO]-	543.25995	217.6
[M+Na-2H]-	505.22077	210.1
[M]+	484.24555	215.3
[M]-	484.24665	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.25338

210.6

[M+Na]+

507.23532

216.8

[M-H]-

483.23882

220.3

[M+NH4]+

502.27992

221.2

[M+K]+

523.20926

217.2

[M+H-H2O]+

467.24336

204.3

[M+HCOO]-

529.24430

213.8

[M+CH3COO]-

543.25995

217.6

[M+Na-2H]-

505.22077

210.1

[M]+

484.24555

215.3

[M]-

484.24665

215.3

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

Acetylcinobufagin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe