PubChemLite - Bufogargarizin b (C25H30O8)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5(C[C@H](C[C@H]5C3=O)O)O)C)C6=COC(=O)C=C6

InChI

InChI=1S/C25H30O8/c1-12(26)32-21-19(13-3-4-18(28)31-11-13)23(2)7-5-15-16(25(23)22(21)33-25)6-8-24(30)10-14(27)9-17(24)20(15)29/h3-4,11,14-17,19,21-22,27,30H,5-10H2,1-2H3/t14-,15-,16+,17-,19-,21+,22+,23+,24+,25+/m0/s1

InChIKey

WWKOGBJRFKUZLX-CXIUOPKFSA-N

Compound name

[(1R,2S,4R,5R,6R,7R,10S,12R,14S,16R)-14,16-dihydroxy-7-methyl-11-oxo-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.012,16]octadecan-5-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]+	459.20134	195.6
[M+Na]+	481.18328	202.9
[M-H]-	457.18678	205.5
[M+NH4]+	476.22788	207.4
[M+K]+	497.15722	202.6
[M+H-H2O]+	441.19132	193.9
[M+HCOO]-	503.19226	200.3
[M+CH3COO]-	517.20791	203.6
[M+Na-2H]-	479.16873	195.8
[M]+	458.19351	198.1
[M]-	458.19461	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.20134

195.6

[M+Na]+

481.18328

202.9

[M-H]-

457.18678

205.5

[M+NH4]+

476.22788

207.4

[M+K]+

497.15722

202.6

[M+H-H2O]+

441.19132

193.9

[M+HCOO]-

503.19226

200.3

[M+CH3COO]-

517.20791

203.6

[M+Na-2H]-

479.16873

195.8

[M]+

458.19351

198.1

[M]-

458.19461

198.1

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

Bufogargarizin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe