PubChemLite - Grayanotoxin i (C22H36O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1

InChIKey

NXCYBYJXCJWMRY-VGBBEZPXSA-N

Compound name

[(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 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]+	413.25338	196.7
[M+Na]+	435.23532	203.1
[M-H]-	411.23882	196.7
[M+NH4]+	430.27992	219.2
[M+K]+	451.20926	198.7
[M+H-H2O]+	395.24336	196.1
[M+HCOO]-	457.24430	199.6
[M+CH3COO]-	471.25995	217.7
[M+Na-2H]-	433.22077	196.9
[M]+	412.24555	193.3
[M]-	412.24665	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.25338

196.7

[M+Na]+

435.23532

203.1

[M-H]-

411.23882

196.7

[M+NH4]+

430.27992

219.2

[M+K]+

451.20926

198.7

[M+H-H2O]+

395.24336

196.1

[M+HCOO]-

457.24430

199.6

[M+CH3COO]-

471.25995

217.7

[M+Na-2H]-

433.22077

196.9

[M]+

412.24555

193.3

[M]-

412.24665

193.3

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

Grayanotoxin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe