Isograyanotoxin ii (C20H32O5)

Structural Information

Molecular Formula

SMILES

CC1=C2CC[C@@H]3[C@H]([C@@]2(C[C@H]([C@]4([C@H]1C[C@@H](C4(C)C)O)O)O)C[C@@]3(C)O)O

InChI

InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h12-16,21-25H,5-9H2,1-4H3/t12-,13+,14+,15-,16-,18-,19+,20+/m1/s1

InChIKey

LLNZGRNLXLQFAC-KLKQSVAXSA-N

Compound name

(1S,3R,4R,6S,8S,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-9-ene-3,4,6,14,16-pentol

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]+	353.232256	185.7
[M+Na]+	375.214198	193.2
[M-H]-	351.217704	186.5
[M+NH4]+	370.258803	209.2
[M+K]+	391.188138	187.6
[M+H-H2O]+	335.222240	184.3
[M+HCOO]-	397.223181	191.4
[M+CH3COO]-	411.238831	193.8
[M+Na-2H]-	373.199646	185.9
[M]+	352.22443142	180.7
[M]-	352.22552858	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.232256

185.7

[M+Na]+

375.214198

193.2

[M-H]-

351.217704

186.5

[M+NH4]+

370.258803

209.2

[M+K]+

391.188138

187.6

[M+H-H2O]+

335.222240

184.3

[M+HCOO]-

397.223181

191.4

[M+CH3COO]-

411.238831

193.8

[M+Na-2H]-

373.199646

185.9

[M]+

352.22443142

180.7

[M]-

352.22552858

180.7

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

Isograyanotoxin ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe