PubChemLite - Satratoxin h (C29H36O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2C3(CC1)COC(=O)C=C4CCOC(C4O)(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O

InChI

InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3

InChIKey

MUACSCLQRGEGOE-UHFFFAOYSA-N

Compound name

27-hydroxy-23-(1-hydroxyethyl)-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione

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]+	529.24324	206.2
[M+Na]+	551.22518	212.0
[M-H]-	527.22868	211.5
[M+NH4]+	546.26978	210.4
[M+K]+	567.19912	218.9
[M+H-H2O]+	511.23322	205.1
[M+HCOO]-	573.23416	200.8
[M+CH3COO]-	587.24981	211.4
[M+Na-2H]-	549.21063	209.5
[M]+	528.23541	210.1
[M]-	528.23651	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.24324

206.2

[M+Na]+

551.22518

212.0

[M-H]-

527.22868

211.5

[M+NH4]+

546.26978

210.4

[M+K]+

567.19912

218.9

[M+H-H2O]+

511.23322

205.1

[M+HCOO]-

573.23416

200.8

[M+CH3COO]-

587.24981

211.4

[M+Na-2H]-

549.21063

209.5

[M]+

528.23541

210.1

[M]-

528.23651

210.1

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

Satratoxin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe