PubChemLite - Aspernolide h (C25H28O9)

Structural Information

Molecular Formula

SMILES

CC(C)([C@@H](CC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)OC)C3=CC=C(C=C3)O)C(=O)OC)O)O)O

InChI

InChI=1S/C25H28O9/c1-24(2,31)19(28)12-16-11-14(5-10-18(16)27)13-25(23(30)33-4)20(21(32-3)22(29)34-25)15-6-8-17(26)9-7-15/h5-11,19,26-28,31H,12-13H2,1-4H3/t19-,25-/m1/s1

InChIKey

DOBNLAOKYKLRPS-KBMIEXCESA-N

Compound name

methyl (2R)-2-[[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-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]+	473.18062	207.8
[M+Na]+	495.16256	212.8
[M-H]-	471.16606	213.7
[M+NH4]+	490.20716	215.3
[M+K]+	511.13650	212.4
[M+H-H2O]+	455.17060	201.4
[M+HCOO]-	517.17154	220.3
[M+CH3COO]-	531.18719	229.0
[M+Na-2H]-	493.14801	206.2
[M]+	472.17279	213.5
[M]-	472.17389	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.18062

207.8

[M+Na]+

495.16256

212.8

[M-H]-

471.16606

213.7

[M+NH4]+

490.20716

215.3

[M+K]+

511.13650

212.4

[M+H-H2O]+

455.17060

201.4

[M+HCOO]-

517.17154

220.3

[M+CH3COO]-

531.18719

229.0

[M+Na-2H]-

493.14801

206.2

[M]+

472.17279

213.5

[M]-

472.17389

213.5

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

Aspernolide h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe