Grayanotoxin ix (C22H32O5)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3OC(=O)C)O)O

InChI

InChI=1S/C22H32O5/c1-11-9-21-10-18(25)22(26)16(8-17(24)20(22,4)5)12(2)15(21)7-6-14(11)19(21)27-13(3)23/h9,14-19,24-26H,2,6-8,10H2,1,3-5H3/t14-,15-,16-,17-,18+,19+,21+,22-/m0/s1

InChIKey

TZZUXVPBSMLDQC-FTRBOQHKSA-N

Compound name

[(1S,3R,4R,6S,8S,10S,13S,16R)-3,4,6-trihydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadec-14-enyl] acetate

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]+	377.232256	191.1
[M+Na]+	399.214198	197.5
[M-H]-	375.217704	193.8
[M+NH4]+	394.258803	213.0
[M+K]+	415.188138	192.9
[M+H-H2O]+	359.222240	189.3
[M+HCOO]-	421.223181	198.4
[M+CH3COO]-	435.238831	216.1
[M+Na-2H]-	397.199646	188.7
[M]+	376.22443142	187.1
[M]-	376.22552858	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.232256

191.1

[M+Na]+

399.214198

197.5

[M-H]-

375.217704

193.8

[M+NH4]+

394.258803

213.0

[M+K]+

415.188138

192.9

[M+H-H2O]+

359.222240

189.3

[M+HCOO]-

421.223181

198.4

[M+CH3COO]-

435.238831

216.1

[M+Na-2H]-

397.199646

188.7

[M]+

376.22443142

187.1

[M]-

376.22552858

187.1

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

Grayanotoxin ix

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe