PubChemLite - Annonin xiv (C37H66O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(C1CC(C(O1)C2C(CC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O)O)O

InChI

InChI=1S/C37H66O8/c1-3-4-5-6-7-13-16-19-22-29(38)33-25-31(40)35(44-33)36-32(41)26-34(45-36)30(39)23-20-17-14-11-9-8-10-12-15-18-21-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3

InChIKey

DOHLFOVCRSOEOJ-UHFFFAOYSA-N

Compound name

4-[13-hydroxy-13-[4-hydroxy-5-[3-hydroxy-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-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]+	639.48305	264.7
[M+Na]+	661.46499	264.5
[M+NH4]+	656.50959	264.3
[M+K]+	677.43893	266.8
[M-H]-	637.46849	266.4
[M+Na-2H]-	659.45044	255.9
[M]+	638.47522	264.3
[M]-	638.47632	264.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.48305

264.7

[M+Na]+

661.46499

264.5

[M+NH4]+

656.50959

264.3

[M+K]+

677.43893

266.8

[M-H]-

637.46849

266.4

[M+Na-2H]-

659.45044

255.9

[M]+

638.47522

264.3

[M]-

638.47632

264.3

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

Annonin xiv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe