PubChemLite - Atelopidtoxin (C16H24N8O12S)

Structural Information

Molecular Formula

SMILES

C1[C@@H](N(C(=O)O[C@@]12CN3C(=N[C@H]4[C@H]5[C@]3(C2(O)O)N=C(N5CN(C4=O)O)N)N)O)[C@@H](CO)COS(=O)(=O)O

InChI

InChI=1S/C16H24N8O12S/c17-11-19-8-9-15(20-12(18)21(9)5-23(30)10(8)26)16(28,29)14(4-22(11)15)1-7(24(31)13(27)36-14)6(2-25)3-35-37(32,33)34/h6-9,25,28-31H,1-5H2,(H2,17,19)(H2,18,20)(H,32,33,34)/t6-,7+,8-,9-,14+,15-/m0/s1

InChIKey

KRRJLHUVFILNLG-FKOGTDRGSA-N

Compound name

[(2S)-2-[(1'S,4R,6R,8'S,15'S)-3',10'-diamino-3,6',14',14'-tetrahydroxy-2,7'-dioxospiro[1,3-oxazinane-6,13'-2,4,6,9,11-pentazatetracyclo[6.6.1.01,11.04,15]pentadeca-2,9-diene]-4-yl]-3-hydroxypropyl] hydrogen sulfate

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]+	553.13068	197.6
[M+Na]+	575.11262	199.3
[M-H]-	551.11612	184.8
[M+NH4]+	570.15722	195.4
[M+K]+	591.08656	195.9
[M+H-H2O]+	535.12066	185.1
[M+HCOO]-	597.12160	198.0
[M+CH3COO]-	611.13725	202.7
[M+Na-2H]-	573.09807	197.1
[M]+	552.12285	199.1
[M]-	552.12395	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.13068

197.6

[M+Na]+

575.11262

199.3

[M-H]-

551.11612

184.8

[M+NH4]+

570.15722

195.4

[M+K]+

591.08656

195.9

[M+H-H2O]+

535.12066

185.1

[M+HCOO]-

597.12160

198.0

[M+CH3COO]-

611.13725

202.7

[M+Na-2H]-

573.09807

197.1

[M]+

552.12285

199.1

[M]-

552.12395

199.1

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

Atelopidtoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe