PubChemLite - Bufotalinin (C24H30O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C([C@@]14[C@H](O4)C[C@@H]2C5=COC(=O)C=C5)CC[C@]6([C@@]3(CC[C@@H](C6)O)C=O)O

InChI

InChI=1S/C24H30O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12-13,15-19,26,28H,4-11H2,1H3/t15-,16?,17?,18+,19+,21+,22-,23-,24+/m0/s1

InChIKey

TYFUTHRVUVOENP-SHFSIXQYSA-N

Compound name

(2S,4R,6R,7R,11S,14S,16S)-14,16-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde

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]+	415.21150	192.8
[M+Na]+	437.19344	201.2
[M-H]-	413.19694	201.0
[M+NH4]+	432.23804	207.0
[M+K]+	453.16738	200.3
[M+H-H2O]+	397.20148	186.7
[M+HCOO]-	459.20242	196.1
[M+CH3COO]-	473.21807	200.9
[M+Na-2H]-	435.17889	196.8
[M]+	414.20367	194.4
[M]-	414.20477	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.21150

192.8

[M+Na]+

437.19344

201.2

[M-H]-

413.19694

201.0

[M+NH4]+

432.23804

207.0

[M+K]+

453.16738

200.3

[M+H-H2O]+

397.20148

186.7

[M+HCOO]-

459.20242

196.1

[M+CH3COO]-

473.21807

200.9

[M+Na-2H]-

435.17889

196.8

[M]+

414.20367

194.4

[M]-

414.20477

194.4

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

Bufotalinin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe