Asebotoxin iii (C23H36O8)

Structural Information

Molecular Formula

SMILES

CC(C(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)C5C(C4(C)C)O5)O)O)CC2(C)O)O

InChI

InChI=1S/C23H36O8/c1-10(24)18(26)31-16-11-6-7-12-21(5,28)15-14-17(30-14)19(2,3)23(15,29)13(25)8-22(12,16)9-20(11,4)27/h10-17,24-25,27-29H,6-9H2,1-5H3

InChIKey

PTPFNNBWQYPEKV-UHFFFAOYSA-N

Compound name

(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl) 2-hydroxypropanoate

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]+	441.248306	192.8
[M+Na]+	463.230248	199.8
[M-H]-	439.233754	194.2
[M+NH4]+	458.274853	208.8
[M+K]+	479.204188	197.7
[M+H-H2O]+	423.238290	194.7
[M+HCOO]-	485.239231	190.8
[M+CH3COO]-	499.254881	225.4
[M+Na-2H]-	461.215696	194.4
[M]+	440.24048142	195.8
[M]-	440.24157858	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.248306

192.8

[M+Na]+

463.230248

199.8

[M-H]-

439.233754

194.2

[M+NH4]+

458.274853

208.8

[M+K]+

479.204188

197.7

[M+H-H2O]+

423.238290

194.7

[M+HCOO]-

485.239231

190.8

[M+CH3COO]-

499.254881

225.4

[M+Na-2H]-

461.215696

194.4

[M]+

440.24048142

195.8

[M]-

440.24157858

195.8

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

Asebotoxin iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe