PubChemLite - Aspernolide k (C25H26O8)

Structural Information

Molecular Formula

SMILES

CC1([C@H](CC2=C(O1)C=CC(=C2)C[C@@]3(C(=C(C(=O)O3)OC)C4=CC=C(C=C4)O)C(=O)OC)O)C

InChI

InChI=1S/C25H26O8/c1-24(2)19(27)12-16-11-14(5-10-18(16)32-24)13-25(23(29)31-4)20(21(30-3)22(28)33-25)15-6-8-17(26)9-7-15/h5-11,19,26-27H,12-13H2,1-4H3/t19-,25+/m0/s1

InChIKey

KIXPVRZDVZKIHJ-UQBPGWFLSA-N

Compound name

methyl (2R)-2-[[(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]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]+	455.17006	204.3
[M+Na]+	477.15200	212.3
[M-H]-	453.15550	214.4
[M+NH4]+	472.19660	215.8
[M+K]+	493.12594	212.1
[M+H-H2O]+	437.16004	197.4
[M+HCOO]-	499.16098	218.0
[M+CH3COO]-	513.17663	229.6
[M+Na-2H]-	475.13745	204.9
[M]+	454.16223	210.8
[M]-	454.16333	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.17006

204.3

[M+Na]+

477.15200

212.3

[M-H]-

453.15550

214.4

[M+NH4]+

472.19660

215.8

[M+K]+

493.12594

212.1

[M+H-H2O]+

437.16004

197.4

[M+HCOO]-

499.16098

218.0

[M+CH3COO]-

513.17663

229.6

[M+Na-2H]-

475.13745

204.9

[M]+

454.16223

210.8

[M]-

454.16333

210.8

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

Aspernolide k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe