PubChemLite - 19-hydroxyresibufogenin (C24H32O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)C[C@@H]2C5=COC(=O)C=C5)CC[C@H]6[C@@]3(CC[C@@H](C6)O)CO

InChI

InChI=1S/C24H32O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12,15-20,25-26H,3-4,6-11,13H2,1H3/t15-,16+,17+,18-,19-,20-,22-,23-,24-/m1/s1

InChIKey

XTGMXQCGCNTMEI-RLKKFORUSA-N

Compound name

5-[(1R,2S,4R,6R,7R,10S,11R,14S,16R)-14-hydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-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]+	401.23226	190.1
[M+Na]+	423.21420	197.4
[M-H]-	399.21770	198.1
[M+NH4]+	418.25880	203.1
[M+K]+	439.18814	195.6
[M+H-H2O]+	383.22224	183.6
[M+HCOO]-	445.22318	193.6
[M+CH3COO]-	459.23883	198.0
[M+Na-2H]-	421.19965	192.7
[M]+	400.22443	190.0
[M]-	400.22553	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.23226

190.1

[M+Na]+

423.21420

197.4

[M-H]-

399.21770

198.1

[M+NH4]+

418.25880

203.1

[M+K]+

439.18814

195.6

[M+H-H2O]+

383.22224

183.6

[M+HCOO]-

445.22318

193.6

[M+CH3COO]-

459.23883

198.0

[M+Na-2H]-

421.19965

192.7

[M]+

400.22443

190.0

[M]-

400.22553

190.0

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

19-hydroxyresibufogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe