PubChemLite - Austocystin d (C22H20O8)

Structural Information

Molecular Formula

SMILES

CC(C)(CCC1=C2C(=C(C=C1)O)C(=O)C3=C(C4=C(C=C3O2)O[C@@H]5[C@]4(C=CO5)O)O)O

InChI

InChI=1S/C22H20O8/c1-21(2,26)6-5-10-3-4-11(23)14-17(24)15-12(29-19(10)14)9-13-16(18(15)25)22(27)7-8-28-20(22)30-13/h3-4,7-9,20,23,25-27H,5-6H2,1-2H3/t20-,22-/m1/s1

InChIKey

VXTQFTUOAJRUDO-IFMALSPDSA-N

Compound name

(4R,8R)-2,4,18-trihydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-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]+	413.12308	190.8
[M+Na]+	435.10502	203.1
[M+NH4]+	430.14962	197.9
[M+K]+	451.07896	201.9
[M-H]-	411.10852	194.4
[M+Na-2H]-	433.09047	190.5
[M]+	412.11525	193.8
[M]-	412.11635	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.12308

190.8

[M+Na]+

435.10502

203.1

[M+NH4]+

430.14962

197.9

[M+K]+

451.07896

201.9

[M-H]-

411.10852

194.4

[M+Na-2H]-

433.09047

190.5

[M]+

412.11525

193.8

[M]-

412.11635

193.8

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

Austocystin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe