PubChemLite - 3beta-formyloxyresibufogenin (C25H32O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)OC=O

InChI

InChI=1S/C25H32O5/c1-23-9-7-17(29-14-26)11-16(23)4-5-19-18(23)8-10-24(2)20(12-21-25(19,24)30-21)15-3-6-22(27)28-13-15/h3,6,13-14,16-21H,4-5,7-12H2,1-2H3/t16-,17+,18+,19-,20-,21-,23+,24-,25-/m1/s1

InChIKey

ANZIXHORKDWMAO-XHMVMRONSA-N

Compound name

[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate

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]+	413.23226	195.5
[M+Na]+	435.21420	203.2
[M-H]-	411.21770	205.7
[M+NH4]+	430.25880	209.1
[M+K]+	451.18814	202.1
[M+H-H2O]+	395.22224	187.8
[M+HCOO]-	457.22318	201.6
[M+CH3COO]-	471.23883	204.0
[M+Na-2H]-	433.19965	197.7
[M]+	412.22443	197.7
[M]-	412.22553	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.23226

195.5

[M+Na]+

435.21420

203.2

[M-H]-

411.21770

205.7

[M+NH4]+

430.25880

209.1

[M+K]+

451.18814

202.1

[M+H-H2O]+

395.22224

187.8

[M+HCOO]-

457.22318

201.6

[M+CH3COO]-

471.23883

204.0

[M+Na-2H]-

433.19965

197.7

[M]+

412.22443

197.7

[M]-

412.22553

197.7

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

3beta-formyloxyresibufogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe