PubChemLite - Grayanotoxin 1 (C22H36O7)

Structural Information

Molecular Formula

SMILES

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

InChIKey

NXCYBYJXCJWMRY-UHFFFAOYSA-N

Compound name

(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	175.7
[M+Na]+	435.23532	177.0
[M+NH4]+	430.27992	185.9
[M+K]+	451.20926	172.7
[M-H]-	411.23882	172.1
[M+Na-2H]-	433.22077	176.8
[M]+	412.24555	175.0
[M]-	412.24665	175.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.25338

175.7

[M+Na]+

435.23532

177.0

[M+NH4]+

430.27992

185.9

[M+K]+

451.20926

172.7

[M-H]-

411.23882

172.1

[M+Na-2H]-

433.22077

176.8

[M]+

412.24555

175.0

[M]-

412.24665

175.0

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

Grayanotoxin 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe