PubChemLite - Batrachotoxinin a (C24H35NO5)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC[C@@]23[C@@]1(C[C@H]([C@@]45C2=CC[C@H]6[C@@]4(CC[C@](C6)(O5)O)C)O)CN(CCO3)C)O

InChI

InChI=1S/C24H35NO5/c1-15(26)17-6-7-23-18-5-4-16-12-22(28)9-8-20(16,2)24(18,30-22)19(27)13-21(17,23)14-25(3)10-11-29-23/h5-6,15-16,19,26-28H,4,7-14H2,1-3H3/t15-,16+,19+,20-,21-,22+,23-,24-/m0/s1

InChIKey

ZKCSFQZJDZSMCH-IGLVISNFSA-N

Compound name

(1R,5R,6S,9R,11S,12R,14R)-22-[(1S)-1-hydroxyethyl]-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-diene-9,12-diol

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]+	418.25881	193.7
[M+Na]+	440.24075	198.5
[M-H]-	416.24425	194.3
[M+NH4]+	435.28535	213.7
[M+K]+	456.21469	193.3
[M+H-H2O]+	400.24879	183.1
[M+HCOO]-	462.24973	188.5
[M+CH3COO]-	476.26538	198.7
[M+Na-2H]-	438.22620	198.6
[M]+	417.25098	190.0
[M]-	417.25208	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.25881

193.7

[M+Na]+

440.24075

198.5

[M-H]-

416.24425

194.3

[M+NH4]+

435.28535

213.7

[M+K]+

456.21469

193.3

[M+H-H2O]+

400.24879

183.1

[M+HCOO]-

462.24973

188.5

[M+CH3COO]-

476.26538

198.7

[M+Na-2H]-

438.22620

198.6

[M]+

417.25098

190.0

[M]-

417.25208

190.0

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

Batrachotoxinin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe