PubChemLite - Telocinobufagin (C24H34O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O

InChI

InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1

InChIKey

PBSOJKPTQWWJJD-ZBDZJSKLSA-N

Compound name

5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

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]+	403.24791	197.2
[M+Na]+	425.22985	203.3
[M-H]-	401.23335	201.7
[M+NH4]+	420.27445	217.0
[M+K]+	441.20379	198.3
[M+H-H2O]+	385.23789	189.9
[M+HCOO]-	447.23883	201.5
[M+CH3COO]-	461.25448	204.4
[M+Na-2H]-	423.21530	199.0
[M]+	402.24008	191.1
[M]-	402.24118	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.24791

197.2

[M+Na]+

425.22985

203.3

[M-H]-

401.23335

201.7

[M+NH4]+

420.27445

217.0

[M+K]+

441.20379

198.3

[M+H-H2O]+

385.23789

189.9

[M+HCOO]-

447.23883

201.5

[M+CH3COO]-

461.25448

204.4

[M+Na-2H]-

423.21530

199.0

[M]+

402.24008

191.1

[M]-

402.24118

191.1

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

Telocinobufagin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe