Atractyloside a [m+h]+ (C21H36O10)

Structural Information

Molecular Formula

SMILES

CC1(C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O

InChI

InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3

InChIKey

QNBLVYVBWDIWDM-UHFFFAOYSA-N

Compound name

3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one

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]+	449.238106	200.4
[M+Na]+	471.220048	201.3
[M-H]-	447.223554	199.7
[M+NH4]+	466.264653	209.5
[M+K]+	487.193988	204.6
[M+H-H2O]+	431.228090	197.8
[M+HCOO]-	493.229031	201.1
[M+CH3COO]-	507.244681	220.2
[M+Na-2H]-	469.205496	198.6
[M]+	448.23028142	194.6
[M]-	448.23137858	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.238106

200.4

[M+Na]+

471.220048

201.3

[M-H]-

447.223554

199.7

[M+NH4]+

466.264653

209.5

[M+K]+

487.193988

204.6

[M+H-H2O]+

431.228090

197.8

[M+HCOO]-

493.229031

201.1

[M+CH3COO]-

507.244681

220.2

[M+Na-2H]-

469.205496

198.6

[M]+

448.23028142

194.6

[M]-

448.23137858

194.6

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

Atractyloside a [m+h]+

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe