PubChemLite - 14-o-glucosylgrayanotoxin iii (C26H44O11)

Structural Information

Molecular Formula

SMILES

CC1(C(CC2C1(C(CC34CC(C(C3OC5C(C(C(C(O5)CO)O)O)O)CCC4C2(C)O)(C)O)O)O)O)C

InChI

InChI=1S/C26H44O11/c1-22(2)15(28)7-14-24(4,34)13-6-5-11-20(37-21-19(32)18(31)17(30)12(9-27)36-21)25(13,10-23(11,3)33)8-16(29)26(14,22)35/h11-21,27-35H,5-10H2,1-4H3

InChIKey

GPQQGZBAAUVUOP-UHFFFAOYSA-N

Compound name

5,5,9,14-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14-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]+	533.29568	212.8
[M+Na]+	555.27762	210.9
[M-H]-	531.28112	205.9
[M+NH4]+	550.32222	210.2
[M+K]+	571.25156	202.2
[M+H-H2O]+	515.28566	198.5
[M+HCOO]-	577.28660	212.7
[M+CH3COO]-	591.30225	235.8
[M+Na-2H]-	553.26307	224.1
[M]+	532.28785	206.9
[M]-	532.28895	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.29568

212.8

[M+Na]+

555.27762

210.9

[M-H]-

531.28112

205.9

[M+NH4]+

550.32222

210.2

[M+K]+

571.25156

202.2

[M+H-H2O]+

515.28566

198.5

[M+HCOO]-

577.28660

212.7

[M+CH3COO]-

591.30225

235.8

[M+Na-2H]-

553.26307

224.1

[M]+

532.28785

206.9

[M]-

532.28895

206.9

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

14-o-glucosylgrayanotoxin iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe