PubChemLite - 1beta-hydroxybufalin (C24H34O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@H]5[C@@]3([C@@H](C[C@@H](C5)O)O)C

InChI

InChI=1S/C24H34O5/c1-22-9-7-18-19(5-4-15-11-16(25)12-20(26)23(15,18)2)24(22,28)10-8-17(22)14-3-6-21(27)29-13-14/h3,6,13,15-20,25-26,28H,4-5,7-12H2,1-2H3/t15-,16-,17-,18+,19-,20-,22-,23+,24+/m1/s1

InChIKey

IMWIOPJWKFUVSV-YXVUHCRDSA-N

Compound name

5-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[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	197.1
[M+Na]+	425.22985	202.7
[M-H]-	401.23335	201.6
[M+NH4]+	420.27445	215.2
[M+K]+	441.20379	197.7
[M+H-H2O]+	385.23789	190.1
[M+HCOO]-	447.23883	201.3
[M+CH3COO]-	461.25448	204.2
[M+Na-2H]-	423.21530	197.2
[M]+	402.24008	190.7
[M]-	402.24118	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.24791

197.1

[M+Na]+

425.22985

202.7

[M-H]-

401.23335

201.6

[M+NH4]+

420.27445

215.2

[M+K]+

441.20379

197.7

[M+H-H2O]+

385.23789

190.1

[M+HCOO]-

447.23883

201.3

[M+CH3COO]-

461.25448

204.2

[M+Na-2H]-

423.21530

197.2

[M]+

402.24008

190.7

[M]-

402.24118

190.7

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

1beta-hydroxybufalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe