Kalmitoxin ii (C20H32O6)

Structural Information

Molecular Formula

SMILES

C[C@]1(C[C@@]23[C@@H](CC[C@@H]1[C@H]2O)C(=C)[C@@H]4C[C@@H](C([C@]4([C@@H]([C@H]3O)O)O)(C)C)O)O

InChI

InChI=1S/C20H32O6/c1-9-10-5-6-11-14(22)19(10,8-18(11,4)25)15(23)16(24)20(26)12(9)7-13(21)17(20,2)3/h10-16,21-26H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,16+,18+,19+,20-/m0/s1

InChIKey

SGKHELIEPNTHJY-IKLZBGOVSA-N

Compound name

(1R,2S,3R,4R,6S,8S,10S,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-2,3,4,6,14,16-hexol

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]+	369.227156	188.8
[M+Na]+	391.209098	195.7
[M-H]-	367.212604	188.1
[M+NH4]+	386.253703	211.0
[M+K]+	407.183038	190.1
[M+H-H2O]+	351.217140	188.3
[M+HCOO]-	413.218081	191.7
[M+CH3COO]-	427.233731	209.4
[M+Na-2H]-	389.194546	188.0
[M]+	368.21933142	182.1
[M]-	368.22042858	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.227156

188.8

[M+Na]+

391.209098

195.7

[M-H]-

367.212604

188.1

[M+NH4]+

386.253703

211.0

[M+K]+

407.183038

190.1

[M+H-H2O]+

351.217140

188.3

[M+HCOO]-

413.218081

191.7

[M+CH3COO]-

427.233731

209.4

[M+Na-2H]-

389.194546

188.0

[M]+

368.21933142

182.1

[M]-

368.22042858

182.1

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

Kalmitoxin ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe