PubChemLite - Terretonin (C26H32O9)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)CCC2(C1=C(C(=O)C3(C2(CC(=C)C4(C3C(=O)OC(C4=O)(C)C(=O)OC)C)O)C)O)C)C

InChI

InChI=1S/C26H32O9/c1-12-11-26(33)22(4)10-9-13(27)21(2,3)15(22)14(28)17(29)24(26,6)16-18(30)35-25(7,20(32)34-8)19(31)23(12,16)5/h16,28,33H,1,9-11H2,2-8H3

InChIKey

CYHGEJACRPDZDP-UHFFFAOYSA-N

Compound name

methyl 6,10b-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-4a,9,10,11-tetrahydronaphtho[1,2-h]isochromene-2-carboxylate

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]+	489.21190	191.3
[M+Na]+	511.19384	202.1
[M-H]-	487.19734	194.7
[M+NH4]+	506.23844	211.2
[M+K]+	527.16778	201.7
[M+H-H2O]+	471.20188	188.2
[M+HCOO]-	533.20282	194.3
[M+CH3COO]-	547.21847	241.6
[M+Na-2H]-	509.17929	197.4
[M]+	488.20407	195.7
[M]-	488.20517	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.21190

191.3

[M+Na]+

511.19384

202.1

[M-H]-

487.19734

194.7

[M+NH4]+

506.23844

211.2

[M+K]+

527.16778

201.7

[M+H-H2O]+

471.20188

188.2

[M+HCOO]-

533.20282

194.3

[M+CH3COO]-

547.21847

241.6

[M+Na-2H]-

509.17929

197.4

[M]+

488.20407

195.7

[M]-

488.20517

195.7

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

Terretonin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe